Sikkimotoxin
PubChem CID: 3010626
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| Compound Synonyms | Sikkimotoxin, Sikkimotoxin [MI], UNII-P32T3N2QMR, 18651-67-7, P32T3N2QMR, Naphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)-, Naphtho(2,3-C)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3ar-(3aalpha,4alpha,9alpha,9abeta))-, Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)-, CHEMBL2288931, (3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one, Q27286053, 6,7-O,O-DEMETHYLENE-6,7-O,O-DIMETHYLPODOPHYLLOTOXIN, (3aR)-3a,4,9,9aalpha-Tetrahydro-4beta-hydroxy-6,7-dimethoxy-9beta-(3,4,5-trimethoxyphenyl)naphtho[2,3-c]furan-, (3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-1-one, NAPHTHO(2,3-C)FURAN-1(3H)-ONE, 3A,4,9,9A-TETRAHYDRO-4-HYDROXY-6,7-DIMETHOXY-9-(3,4,5-TRIMETHOXYPHENYL)-, (3AR-(3A.ALPHA.,4.ALPHA.,9.ALPHA.,9A.BETA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COccc[C@H]O)[C@H]COC=O)[C@@H]5[C@@H]c9cc%13OC)))))cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2CC3CCCCC3C(C3CCCCC3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26O8 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3ccccc3C(c3ccccc3)C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQNGRAVMNACCCG-MGNXDGSBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4347826086956521 |
| Rotatable Bond Count | 6.0 |
| Synonyms | sikkimotoxin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cOC |
| Compound Name | Sikkimotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7474602129032273 |
| Inchi | InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC(=C(C=C24)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dysosma Aurantiocaulis (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all