Pyracrenic acid
PubChem CID: 6439576
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| Compound Synonyms | Pyracrenic acid, 80832-44-6, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid, CHEBI:70671, 3beta-O-trans-caffeoylbetulinic acid, Lup-20(29)-en-28-oic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3beta(E))-, Betulinic Acid 3Beta-Caffeate, CHEMBL1077309, SCHEMBL14374258, betulinic acid 3beta-transcaffeate, AKOS040762251, HY-130294, CS-0106550, Q27139003 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | O=CO[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))C)))))C))))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H54O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNUNUJQYFJZRHQ-VZLLCJDWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.343 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.667 |
| Synonyms | pyracrenic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, c/C=C/C(=O)OC, cO |
| Compound Name | Pyracrenic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 618.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -9.774067666666667 |
| Inchi | InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C(=O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Durio Carinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pyracantha Crenulata (Plant) Rel Props:Reference:ISBN:9788185042114