Sapintoxin C
PubChem CID: 157367
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| Compound Synonyms | Sapintoxin C, 81345-28-0, DTXSID30231062, Benzoic acid, 2-(methylamino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, ((1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-4,8,12,12,15-pentamethyl-5-oxo-14-tetracyclo(8.5.0.02,6.011,13)pentadeca-3,8-dienyl) 2-(methylamino)benzoate, (1R,2S,6R,7S,10S,11R,13S,14R,15R)-13-(Acetyloxy)-1,7-dihydroxy-4,8,12,12,15-pentamethyl-5-oxotetracyclo(8.5.0.0,.0,)pentadeca-3,8-dien-14-yl 2-(methylamino)benzoic acid, (1R,2S,6R,7S,10S,11R,13S,14R,15R)-13-(Acetyloxy)-1,7-dihydroxy-4,8,12,12,15-pentamethyl-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoic acid, [(1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-4,8,12,12,15-pentamethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate, CHEMBL505667, DTXCID30153553 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2C3CCC(C)C3CCCC2C2CC12)C1CCCCC1 |
| Np Classifier Class | Tetracyclic diterpenoids, Tigliane diterpenoids |
| Deep Smiles | CNcccccc6C=O)O[C@@H][C@@H]C)[C@]O)[C@@H]C=CC=O)[C@H]5[C@@H]C=C[C@H]%10[C@H][C@]%14OC=O)C)))C3C)C))))))C))O))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3C(OC(O)C3CCCCC3)CC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-4,8,12,12,15-pentamethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H37NO7 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3C=CC(=O)C3CC=CC2C2CC12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KESIQXYRXFIECZ-UNEHIJSCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.436 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.428 |
| Synonyms | sapintoxin c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO, cC(=O)OC, cNC |
| Compound Name | Sapintoxin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 523.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 523.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 523.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.94932330526316 |
| Inchi | InChI=1S/C30H37NO7/c1-14-12-19-22(23(14)33)24(34)15(2)13-20-25-28(5,6)30(25,38-17(4)32)26(16(3)29(19,20)36)37-27(35)18-10-8-9-11-21(18)31-7/h8-13,16,19-20,22,24-26,31,34,36H,1-7H3/t16-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4[C@@H](C(=C3)C)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Shirakiopsis Indica (Plant) Rel Props:Reference:ISBN:9788185042114