Sapintoxin B
PubChem CID: 157762
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| Compound Synonyms | sapintoxin B, 81345-29-1, Benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, DTXSID90231063, (1R,2S,6R,7S,10S,11R,13S,14R,15R)-13-(Acetyloxy)-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-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-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoic acid, CHEMBL504966, DTXCID90153554 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2C3CCC(C)C3CCCC2C2CC12)C1CCCCC1 |
| Np Classifier Class | Tetracyclic diterpenoids, Tigliane diterpenoids |
| Deep Smiles | OCC=C[C@H][C@@H]C[C@]3OC=O)C)))[C@@H][C@H][C@@]7[C@H][C@H][C@@H]%12O))C=O)C=C5)C)))))O))C))OC=O)cccccc6NC))))))))))))C)C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3C(OC(O)C3CCCCC3)CC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| 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-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H37NO8 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3C=CC(=O)C3CC=CC2C2CC12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUWDQBAYWDKQOB-WUTJDDJVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.235 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.911 |
| Synonyms | sapintoxin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO, cC(=O)OC, cNC |
| Compound Name | Sapintoxin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 539.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 539.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 539.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.538521153846156 |
| Inchi | InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,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)CO)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 | False |
| 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