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Cucurbitacin I

PubChem CID: 5281321

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Compound Synonyms Cucurbitacin I, 2222-07-3, Elatericin B, Cucurbitacine (I), 1,2-Dehydroelatericin A, JSI-124, NSC-521777, CHEBI:3947, SHQ47990PH, DTXSID501015546, EINECS 218-736-8, (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione, NSC 112167, NSC 521777, NSC-112167, 19-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 9-methyl-2,16,20,25-tetrahydroxy-, 19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23E)-, 19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9beta,10alpha,16alpha)-, NSC521777, (4R,9beta,16alpha,23E)-2,16,20,25-tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione, JSI 124, MLS002702902, JSI124, 19-nor-9.beta.,5,23-triene-3,11,22-trione, 9-methyl-2,16,20,25-tetrahydroxy-, Elatericin B, JSI-124, NSC-521777, (8S,9R,10R,13R,14S,16R,17R)-17-((E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthrene-3,11-dione, 19-Norlanosta-1,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.)- (VA, CUCURBITACCINE (I), Cucurbitacin I (Standard), UNII-SHQ47990PH, Cucurbitacin I (Elatericin B), CHEMBL387737, SCHEMBL2523066, SCHEMBL15914446, HY-N1405R, NISPVUDLMHQFRQ-MKIKIEMVSA-N, DTXCID501473809, GLXC-10147, Cucurbitacin I - Bio-X trade mark, HY-N1405, LMST01010110, NSC112167, AKOS024456675, CS-5431, FC64989, NCGC00388208-02, 19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9beta,10alpha,16alpha)- (VAN), 2,16alpha,20,25-Tetrahydroxy-9beta-methyl-10alpha-19-norlanosta-1,5,23(E)-triene-3,11,22-trione, 28580-39-4, BC300056, MS-29560, XT170627, Elatericin B, JSI-124, NSC-521777, C08800, F85354, Q27106265, (8S,9R,10R,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione, 19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9beta,10alpha,16alpha)-(VAN), 19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9beta,10alpha,16alpha)-(VAN) (9CI), 19-NORLANOSTA-1,5,23-TRIENE-3,11,22-TRIONE, 2,16,20,25-TETRAHYDROXY-9-METHYL-, (9BETA,10ALPHA,16ALPHA,23E)-, 2,16,20,25-Terahydroxycucurbita-1,5,23-triene-3,11,22-trione - Iberis umbellata (candytuft), 2,16?,20,25-Tetrahydroxy-9-methyl-19-nor-9?,10?-lanosta-1,5,23-triene-3,11,22-trione, Elatericin B, 2,16a,20,25-Tetrahydroxy-9-methyl-19-Nor-9b,10a-lanosta-1,5,23-triene-3,11,22-trione, Elatericin B
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 132.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1
Np Classifier Class Cucurbitane triterpenoids
Deep Smiles OC=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))))))))CC6=O))C)C
Heavy Atom Count 37.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1
Classyfire Subclass Cucurbitacins
Isotope Atom Count 0.0
Molecular Complexity 1160.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P20701, n.a.
Iupac Name (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT2536
Xlogp 2.7
Gsk 4 400 Rule False
Molecular Formula C30H42O7
Scaffold Graph Node Bond Level O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1
Prediction Swissadme 0.0
Inchi Key NISPVUDLMHQFRQ-MKIKIEMVSA-N
Silicos It Class Soluble
Fcsp3 0.7
Logs -4.395
Rotatable Bond Count 4.0
Logd 2.344
Synonyms cucurbitacin i, cucurbitacin i (elatericin b), elatericin b, elatericin b (cucurbitacin i)
Esol Class Moderately soluble
Functional Groups C/C=C/C(C)=O, CC(=O)C(O)=CC, CC(C)=O, CC=C(C)C, CO
Compound Name Cucurbitacin I
Prediction Hob Swissadme 0.0
Exact Mass 514.293
Formal Charge 0.0
Monoisotopic Mass 514.293
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 514.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -4.455285800000002
Inchi InChI=1S/C30H42O7/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/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,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(C(=O)C4(C)C)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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