Mrv0541 02241212502D
42 49 0 0 0 0 999 V2000
0.6182 -4.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -4.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 -2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 -2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 -3.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 -3.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 -1.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -2.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 -1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -0.5356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 1.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 2.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7421 2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 1.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0437 1.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 1.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 -0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6117 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 -1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 -1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 3.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8540 3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 0.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 -0.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5165 -1.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -3.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
13 28 1 0 0 0 0
18 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
12 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
11 34 1 0 0 0 0
34 35 2 0 0 0 0
5 35 1 0 0 0 0
35 36 1 0 0 0 0
24 37 1 0 0 0 0
23 38 1 0 0 0 0
21 39 1 0 0 0 0
19 40 1 0 0 0 0
14 41 1 0 0 0 0
4 42 1 0 0 0 0
M END
> <DATABASE_ID>
T3D3768
> <DATABASE_NAME>
t3db
> <SMILES>
CC1=CC(O)=C2C(O)=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)C8=C(O)C=C(C)C(O)=C8C(=O)C467)C35C(=O)C2=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3
> <INCHI_KEY>
FAZDYVMEXQHRLI-UHFFFAOYSA-N
> <FORMULA>
C30H22O12
> <MOLECULAR_WEIGHT>
574.4885
> <EXACT_MASS>
574.111126168
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
54.87610768349246
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone
> <ALOGPS_LOGP>
1.74
> <JCHEM_LOGP>
1.1059799306666658
> <ALOGPS_LOGS>
-2.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.232376429703883
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.566740446371182
> <JCHEM_PKA_STRONGEST_BASIC>
-4.338395485455224
> <JCHEM_POLAR_SURFACE_AREA>
230.11999999999995
> <JCHEM_REFRACTIVITY>
143.68880000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone
> <JCHEM_VEBER_RULE>
0
> <T3DB_ID>
T3D3768
> <NAME>
Luteoskyrin
> <CAS>
21884-44-6
> <SYNONYMS>
(-)-Luteoskyrin; (1beta,1'beta,3beta,3'beta)-8,8'-Dihydroxy-rugulosin; 2,2',3,3'-Tetrahydro-2,2',4,4',5,5',8,8'-octahydroxy-7,7'-dimethyl-(1,1'-bianthracene)-9,9',10,10'-tetrone; 2,2',4,4',5,5',8,8'-Octahydroxy-2,2',3,3'-tetrahydro-7,7'-dimethyl-1,1'-bianthraquinone; 2,2',4,4'5,5',8,8'-Octahydroxy-2,2',3,3'-tetrahydro-7,7'- dimethyl-1,1'-bianthraquinone; 2,2',4,4'5,5',8,8'-Octahydroxy-2,2',3,3'-tetrahydro-7,7'-dimethyl-1,1'-bianthraquinone; 5H,6H-6,13a,5a,14-(1,2,3,4)Butanetetraylcycloocta(1,2-b:5,6-b')dinaphthalene-5,8,13,16(14H)-tetrone, 1,4,7,9,12,15,17,20-octahydroxy-3,11-dimethyl- (8CI); 8,8'-Dihydroxy-rugulosin; 8,8'-Dihydroxyrugulosin; Flavomycelin; Luteoskyrin, (-)
> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound
$$$$