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Carnosic acid

PubChem CID: 65126

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Compound Synonyms Carnosic acid, 3650-09-7, Salvin, LI791SXT24, 139236-75-2, CHEBI:65585, MFCD02259459, UNII-LI791SXT24, 11,12-dihydroxyabieta-8,11,13-trien-20-oic acid, NSC694080, (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid, (4aR,10aS)-5,6-Dihydroxy-7-isopropyl-1,1-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic Acid, 11,12-dihydroxy-13-isopropylpodocarpa-8,11,13-trien-17-oic acid, (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylic acid, 4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,10aS)-rel-, 4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-trans)-, RoseOx, CARNOSIC ACID (USP-RS), CARNOSIC ACID [USP-RS], Podocarpa-8,11,13-trien-17-oic acid, 11,12-dihydroxy-13-isopropyl-, (4AR,10AS)-1,3,4,9,10,10A-HEXAHYDRO-5,6-DIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-4A(2H)-PHENANTHRENECARBOXYLIC ACID, Rosamox, Carnosic-acid, Carsonic acid, Carnosic acid (Standard), UPCMLD-DP056, CARNOSIC ACID [MI], CHEMBL484853, SCHEMBL9923661, UPCMLD-DP056:001, HY-N0644R, DTXSID20904450, BCPP000299, Carnosic acid, analytical standard, HY-N0644, BDBM50371232, s3838, AKOS015901362, AC-6030, BCP9000491, CCG-207954, FC32525, NSC-694080, SMP2_000204, NCGC00161623-01, 1ST40209, AS-31052, NCI60_033653, BCP0726000155, C2488, C3477, CS-0009671, NS00124779, C21818, CARNOSIC ACID (CONSTITUENT OF ROSEMARY), A918580, Q412827, SR-05000002202, SR-05000002202-2, CARNOSIC ACID (CONSTITUENT OF ROSEMARY) [DSC], Carnosic acid, primary pharmaceutical reference standard, Carnosic acid from Rosmarinus officinalis, >=91%, powder, Carnosic acid, United States Pharmacopeia (USP) Reference Standard, (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylicacid
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Abietane diterpenoids
Deep Smiles OC=O)[C@]CCCC[C@@H]6CCcc%10cO)ccc6)CC)C)))O))))))))C)C
Heavy Atom Count 24.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 500.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P16233, Q9YQ12, P0A0J7, P10636, P51450, P00352, Q9F4F7, P02791, P18054, Q03164, O97447, P15428, Q96KQ7, O15296, P11473, P08684, P11712, P05181, P10635, P33261, P10632, P20813, P05177, O14684, O00512, P78417, P14324
Iupac Name (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT2797, NPT51, NPT94, NPT1119, NPT151, NPT109, NPT212, NPT956, NPT1384
Xlogp 4.9
Gsk 4 400 Rule False
Molecular Formula C20H28O4
Scaffold Graph Node Bond Level c1ccc2c(c1)CCC1CCCCC21
Prediction Swissadme 1.0
Inchi Key QRYRORQUOLYVBU-VBKZILBWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.65
Logs -3.739
Rotatable Bond Count 2.0
Logd 2.923
Synonyms carnosic acid, salvin
Esol Class Moderately soluble
Functional Groups CC(=O)O, cO
Compound Name Carnosic acid
Prediction Hob Swissadme 1.0
Exact Mass 332.199
Formal Charge 0.0
Monoisotopic Mass 332.199
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 332.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.034827999999999
Inchi InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
Smiles CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids