Mrv0541 02241212162D          

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    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3681

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)C(=O)C(C)(O)\C=C\C2O)C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16-17,20-24,30-31,34H,3,9,15H2,1-2,4H3,(H,29,33)/b12-8+,14-13+

> <INCHI_KEY>
DMUBZPWTFAPROZ-KRQHZRJMSA-N

> <FORMULA>
C28H35NO5

> <MOLECULAR_WEIGHT>
465.5812

> <EXACT_MASS>
465.251523235

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.61925393708186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylidene-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindole-1,11-dione

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.6741148793333336

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.7857855420656

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.825551364298004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3330961391549664

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
132.3713

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylidene-2H,3H,4H,6H,6aH,9H,10H,15H,15bH-cycloundeca[e]isoindole-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3681

> <NAME>
Cytochalasin J

> <CAS>
56144-22-0

> <SYNONYMS>
(3S,3aR,4S,6aR,7E,13E,15R)-3-Benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one; 7,18,21-Trihydroxy-16,18-dimethyl-10-phenyl-(11)cytochalasa-6(12),13,19-trien-1-one; Kodocytochalasin 2; Paspalin P; Paspalin P II

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

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