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Cucurbitadienol

PubChem CID: 14543446

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Compound Synonyms cucurbitadienol, 35012-08-9, Cucurbita-5,24-dien-3beta-ol, CHEBI:62456, (3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, 10alpha-cucurbita-5,24-diene-3beta-ol, (1S,4S)-9beta,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-ol, (1S,4S,9beta)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-ol, 10alpha-cucurbitadienol, CHEMBL497823, WSPRAEIJBDUDRX-FBJXRMALSA-N, DTXSID501317025, 19-Norlanosta-5,24-dien-3-ol, 9-methyl-, (3.beta.,9.beta.,10.alpha.)-, AKOS040761544, FS-7708, DA-52161, HY-121481, CS-0082174, C19819, Q27131919, 17-(1,5-Dimethyl-4-hexenyl)-4,4,9,14-tetramethylestr-5-en-3-ol #
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Np Classifier Class Cucurbitane triterpenoids
Deep Smiles CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@][C@H]6CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C)))))C)))))C)))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Classyfire Subclass Cucurbitacins
Isotope Atom Count 0.0
Molecular Complexity 754.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.2
Gsk 4 400 Rule False
Molecular Formula C30H50O
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC3CCCC3C2C1
Prediction Swissadme 0.0
Inchi Key WSPRAEIJBDUDRX-FBJXRMALSA-N
Silicos It Class Poorly soluble
Fcsp3 0.8666666666666667
Logs -6.853
Rotatable Bond Count 4.0
Logd 6.159
Synonyms 10-alpha-cucurbita-5-24-dien-3-beta-ol, 10alpha-cucurbita-4,24-dien-3beta-ol, 10α-cucurbita-5, 24-dien-3β-ol, cucurbitadienol
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name Cucurbitadienol
Prediction Hob Swissadme 0.0
Exact Mass 426.386
Formal Charge 0.0
Monoisotopic Mass 426.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 426.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.024019800000003
Inchi InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1
Smiles C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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