Methyl Dehydroabietate
PubChem CID: 14697
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| Compound Synonyms | METHYL DEHYDROABIETATE, 1235-74-1, Methyl dehydroabietyate, (1R,4aS,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate, UNII-4P47O55S2W, methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate, 4P47O55S2W, NSC-81596, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-, NSC-146198, 1-Phenanthrenecarboxylic acid,1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-, Methyl 8,13-abietatrien-18-oate, NSC 81596, NSC 146198, Methyl 8,11,13-abietatrien-18-oate, (1R,4AS,10AR)-1,2,3,4,4A,9,10,10A-OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRENECARBOXYLIC ACID METHYL ESTER, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-,methyl ester, (1R-(1alpha,4abeta,10aalpha))-, DTXSID10880714, Podocarpa-8,13-trien-15-oic acid, 13-isopropyl-, methyl ester, 1,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid, methyl ester, 1-Phenanthrenecarboxylic acid,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-, MFCD30478690, Dehydroabietinsauremethylester, CHEMBL12798, SCHEMBL15526779, DTXCID90951052, CHEBI:228313, PGZCJOPTDHWYES-HMXCVIKNSA-N, NSC81596, BDBM50483053, METHYL DEHYDROABIETATE [INCI], NSC146198, AKOS030241375, Methyl 8,11,13-Abietadien-18-oate, DA-55395, DS-19363, CS-0163127, NS00076591, Q27260314, (1R,4aS,10aR)-methyl7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R-(1alpha,4abeta,10aalpha))-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-,methyl ester, (1R-(1alpha,4abeta,10aalpha))-(9CI), Phenanthrene-1-carboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-, methyl ester,, (1R-(1alpha,4abeta,10aalpha))-, Phenanthrene-1-carboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-, methyl ester,, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | COC=O)[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P0C6X7 |
| Iupac Name | methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGZCJOPTDHWYES-HMXCVIKNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.85 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.261 |
| Synonyms | methyl dehydroabietate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl Dehydroabietate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| 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 | -5.016651278260869 |
| Inchi | InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)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 Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Sumatrensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isodon Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211963 - 4. Outgoing r'ship
FOUND_INto/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Litsea Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Macaranga Indica (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pinus Canariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200007/08)15:4<266::aid-ffj908>3.0.co;2-e - 8. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Stemodia Viscosa (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Vitis Heyneana (Plant) Rel Props:Source_db:npass_chem_all