Palustric acid
PubChem CID: 443613
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| Compound Synonyms | PALUSTRIC ACID, 1945-53-5, PALUSTRICACID, NSC 148945, UNII-A2QAG30V3T, A2QAG30V3T, Podocarpa-8,13-dien-15-oic acid, 13-isopropyl-, PALUSTRIC ACID [MI], DTXSID90858759, NSC-148945, (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid, C12077, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1a, 4ab,10aa))-, (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid, 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,5,6,9,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R,4AS,10AR)-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1theta-(1alpha,4abeta,10aalpha))-, 8,13-Abietadien-18-Oate, AC1L9EWT, Palustrinsaure, Palustric, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1a,4ass,10aa)]-, Palustric acid (6CI), Podocarpa-8,13-dien-15-oic acid, 13-isopropyl- (8CI), (1R,4aS,10aR)-1,2,3,4,4a,5,6,9,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid, 8,13-Abietadien-18-oic acid, NSC 148945, 13-Isopropyl-Podocarpa-8,13-dien-15-oic acid, SureCN151741, SCHEMBL151741, CHEBI:29660, DTXCID20809491, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1.alpha.,4a.beta.,10a.alpha.))-, AKOS040757142, DA-66467, FP168639, HY-133593, CS-0128314, Q27110213, Podocarpa-8,13-dien-15-Oic acid, 13-isopropyl-(8ci), 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,4abeta,10aalpha))-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?,10a?)]-, Palustric acid (6CI), Podocarpa-8,13-dien-15-oic acid, 13-isopropyl- (8CI), (1R,4aS,10aR)-1,2,3,4,4a,5,6,9,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid, 8,13-Abietadien-18-oic acid, NSC 148945 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CCC=CC=CCC6))[C@@]C)CCC[C@@][C@@H]6CC%10)))C)C=O)O)))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O2 |
| Scaffold Graph Node Bond Level | C1=CC2=C(CC1)C1CCCCC1CC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLBYBBUZURKHAW-MISYRCLQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.75 |
| Logs | -4.106 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.239 |
| Synonyms | palustric acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC1=CC(C)=C(C)CC1 |
| Compound Name | Palustric acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.405639600000001 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C |
| Nring | 3.0 |
| 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 Abies Alba (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Acacia Simplicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Centaurea Zuccariniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cousinia Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nauclea Parva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tetradenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Teucrium Scorodonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Thalictrum Pedunculatum (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Titanotrichum Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Uvaria Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Veronica Anagallis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Waitzia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Wrightia Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all