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Cucurbitacin F

PubChem CID: 5281320

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Compound Synonyms Cucurbitacin F, 5939-57-1, UNII-X8WI6P1NLN, X8WI6P1NLN, CCRIS 7546, CUCURBITACINE F, (2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one, NSC 251680, CHEBI:3945, NSC-251680, 2,3,16,20,25-Pentahydroxy-9-methyl-19-norlanosta-5,23-diene-11,22-dione (2beta,3alpha,9beta,10alpha,16alpha,23E)-, 19-NORLANOSTA-5,23-DIENE-11,22-DIONE, 2,3,16,20,25-PENTAHYDROXY-9-METHYL-, (2.BETA.,3.ALPHA.,9.BETA.,10.ALPHA.,16.ALPHA.,23E)-, 19-Norlanosta-5,23-diene-11,22-dione, 2,3,16,20,25-pentahydroxy-9-methyl-, (2beta,3alpha,9beta,10alpha,16alpha,23E)-, (2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-((E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one, CHEMBL488312, DTXSID301317374, LMST01010108, C08798, Q27106263
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 135.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCCC2C2CCC3CCCCC3C12
Np Classifier Class Cucurbitane triterpenoids
Deep Smiles O[C@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))C[C@@H]6O))C)C
Heavy Atom Count 37.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC2CCCC2C2CCC3CCCCC3C12
Classyfire Subclass Cucurbitacins
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.9
Gsk 4 400 Rule False
Molecular Formula C30H46O7
Scaffold Graph Node Bond Level O=C1CC2CCCC2C2CC=C3CCCCC3C12
Prediction Swissadme 0.0
Inchi Key AOHIGMQGPFTKQX-QZPKXHNASA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -4.255
Rotatable Bond Count 4.0
Logd 2.65
Synonyms cucurbitacin f
Esol Class Moderately soluble
Functional Groups C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CO
Compound Name Cucurbitacin F
Prediction Hob Swissadme 0.0
Exact Mass 518.324
Formal Charge 0.0
Monoisotopic Mass 518.324
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 518.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -4.014084200000002
Inchi InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
Smiles C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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