Sapintoxin D
PubChem CID: 114977
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| Compound Synonyms | sapintoxin d, 80998-07-8, CCRIS 7233, phorbol 12-(2-methylamino)benzoate 13-acetate, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate, CHEBI:72442, [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-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, 5,9,11-Trihydroxyprosta-6E,14Z-dien-1-Oic acid, Benzoic acid, 2-(methylamino)-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, Benzoic acid, 2-(methylamino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1a-alpha,1b-beta,4a-beta,7a-alpha,7b-alpha,8-alpha,9-beta,9a-alpha))-, Phorbol 12-(2-methylamino)benzoic acid 13-acetic acid, (1ar,1bs,4ar,7as,7bs,8r,9r,9as)-9a-(acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate, ((1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-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, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa(3,4)benzo(1,2-e)azulen-9-yl 2-(methylamino)benzoate, Benzoic acid, 2-(methylamino)-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, PHORBOL 12-N-METHYLANTHRANILATE, CHEMBL3586011, DTXSID301001692, EX-A11093, HY-129330, 5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate, Q27139925, 9a-(acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate |
|---|---|
| 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@@]C%12)O)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 | 1140.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-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 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H37NO8 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3C=CC(=O)C3CC=CC2C2CC12)c1ccccc1 |
| Inchi Key | UPAIGGMQTARRMN-CSSCWBSHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | Phorbol 12-(2-methylamino)benzoate 13-acetate, Phorbol 12-(2-methylamino)benzoic acid 13-acetic acid, 5,9,11-Trihydroxyprosta-6E,14Z-dien-1-Oic acid, CCRIS 7233, sapintoxin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO, cC(=O)OC, cNC |
| Compound Name | Sapintoxin D |
| Kingdom | Organic compounds |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,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@]4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phorbol esters |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Shirakiopsis Indica (Plant) Rel Props:Reference:ISBN:9788185042114