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Pimaric Acid

PubChem CID: 220338

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Compound Synonyms PIMARIC ACID, 127-27-5, Dextropimaric acid, d-Pimaric acid, Usic acid, PIMARIC ACID, D, alpha-Pimaric acid, .alpha.-Pimaric acid, Pimara-8(14),15-dien-19-oic acid, alpha-Pimaricacid, (+)-Pimaric acid, NSC2956, 88R98Z71NI, NSC 2956, NSC-2956, (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid, PIMARIC ACID [MI], CHEBI:39, Pimaradienoic acid, delta8(14)-Pimaric acid, (1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid, (1R,4AR,4BS,7S,10AR)-7-ETHENYL-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,4A,7-TRIMETHYL-1-PHENANTHRENECARBOXYLIC ACID, Podocarp-8(14)-en-15-oic acid, 13alpha-methyl-13-vinyl-, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6, 7,9,10,10a-dodecahydro-1,4a, 7-trimethyl-, (1R-(1alpha,4abeta,4balpha, 7beta,10aalpha))-, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1theta-(1alpha,4abeta,4balpha,7beta,10aalpha))-, .delta.8(14)-Pimaric acid, UNII-88R98Z71NI, 13a-methyl-13-vinylpodocarp-8(14)-ene-15-oic acid, ST053518, Podocarp-8(14)-en-15-oic acid, 13.alpha.-methyl-13-vinyl-, SCHEMBL177983, CHEMBL1410398, DTXSID80858728, MHVJRKBZMUDEEV-APQLOABGSA-N, GLXC-04745, HY-N3063, TNP00231, AKOS024282152, FP27044, NCGC00017305-01, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7S,10aR)-, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R-(1alpha,4abeta,4balpha,7beta,10aalpha))-, DA-76887, MS-24370, CS-0023138, NS00094827, C09159, G14433, Q418035, Podocarp-8(14)-en-15-oic acid, 13alpha-methyl-13-vinyl-(8CI), 1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a- dodecahydrophenanthrene-1-carboxylic acid, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,7S)-
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 Pimarane and Isopimarane diterpenoids
Deep Smiles C=C[C@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O
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 534.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P33261, P15917, P11712
Iupac Name (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT213, NPT212
Xlogp 5.5
Gsk 4 400 Rule False
Molecular Formula C20H30O2
Scaffold Graph Node Bond Level C1=C2CCC3CCCCC3C2CCC1
Prediction Swissadme 0.0
Inchi Key MHVJRKBZMUDEEV-APQLOABGSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -4.351
Rotatable Bond Count 2.0
Logd 3.801
Synonyms pimaric acid
Esol Class Moderately soluble
Functional Groups C=CC, CC(=O)O, CC(C)=CC
Compound Name Pimaric Acid
Prediction Hob Swissadme 0.0
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 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.0797396
Inchi InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1
Smiles C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids

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  • 2. Outgoing r'ship FOUND_IN to/from Acacia Simplicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Centaurea Zuccariniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 8. Outgoing r'ship FOUND_IN to/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Grazielia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Nauclea Parva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145
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  • 14. Outgoing r'ship FOUND_IN to/from Strychnos Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Tetradenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Teucrium Scorodonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Titanotrichum Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Uvaria Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Veronica Anagallis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Waitzia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Wrightia Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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