Pulcherralpin
PubChem CID: 6441173
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| Compound Synonyms | Pulcherralpin, 105389-29-5, [(1R,2S,4aS,4bR,8aR,9R,10R,10aS)-8a,10-dihydroxy-2-(2-methoxy-2-oxoethyl)-1,4b,8,8-tetramethyl-3-oxo-1,2,4,4a,5,6,7,9,10,10a-decahydrophenanthren-9-yl] (E)-3-phenylprop-2-enoate, 2-Phenanthreneacetic acid, tetradecahydro-8a,10-dihydroxy-1,4b,8,8-tetramethyl-3-oxo-9-((1-oxo-3-phenyl-2-propenyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4aalpha,4bbeta,8aalpha,9beta(E),10beta,10abeta))-, ((1R,2S,4aS,4bR,8aR,9R,10R,10aS)-8a,10-dihydroxy-2-(2-methoxy-2-oxoethyl)-1,4b,8,8-tetramethyl-3-oxo-1,2,4,4a,5,6,7,9,10,10a-decahydrophenanthren-9-yl) (E)-3-phenylprop-2-enoate, CHEMBL455618 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC2CCC(C)CC2C2CCCCC12 |
| Np Classifier Class | Cassane diterpenoids |
| Deep Smiles | COC=O)C[C@@H]C=O)C[C@H][C@H][C@H]6C))[C@@H]O)[C@H][C@@][C@]6C)CCCC6C)C))))))O))OC=O)/C=C/cccccc6 |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC(OC(O)CCC3CCCCC3)C3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4aS,4bR,8aR,9R,10R,10aS)-8a,10-dihydroxy-2-(2-methoxy-2-oxoethyl)-1,4b,8,8-tetramethyl-3-oxo-1,2,4,4a,5,6,7,9,10,10a-decahydrophenanthren-9-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O7 |
| Scaffold Graph Node Bond Level | O=C1CCC2CC(OC(=O)C=Cc3ccccc3)C3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDVSQQYDMLUPGR-OFYFIDOVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6333333333333333 |
| Logs | -5.091 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.544 |
| Synonyms | pulcherralpin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O, c/C=C/C(=O)OC |
| Compound Name | Pulcherralpin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.265686600000003 |
| Inchi | InChI=1S/C30H40O7/c1-18-20(16-24(33)36-5)22(31)17-21-25(18)26(34)27(30(35)28(2,3)14-9-15-29(21,30)4)37-23(32)13-12-19-10-7-6-8-11-19/h6-8,10-13,18,20-21,25-27,34-35H,9,14-17H2,1-5H3/b13-12+/t18-,20-,21-,25-,26+,27+,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)C[C@H]2[C@H]1[C@H]([C@H]([C@@]3([C@@]2(CCCC3(C)C)C)O)OC(=O)/C=C/C4=CC=CC=C4)O)CC(=O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all