Cucurbitacin J

PubChem CID: 441819

Connections displayed (default: 10).

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Compound Synonyms	Cucurbitacin J, SCHEMBL10307356, 5979-41-9, LMST01010111, C08801
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	152.0
Hydrogen Bond Donor Count	5.0
Pfizer 3 75 Rule	True
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)CCCO)C)C))O))))O)C)))O))))C))))))))CC6=O))C)C
Heavy Atom Count	38.0
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	1150.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	8.0
Iupac Name	(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	1.8
Gsk 4 400 Rule	False
Molecular Formula	C30H44O8
Scaffold Graph Node Bond Level	O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1
Prediction Swissadme	0.0
Inchi Key	FBGLZDYMEULGSX-IDZQOQCMSA-N
Silicos It Class	Soluble
Fcsp3	0.7666666666666667
Logs	-3.946
Rotatable Bond Count	5.0
Logd	1.573
Synonyms	cucurbitacin j
Esol Class	Soluble
Functional Groups	CC(=O)C(O)=CC, CC(C)=O, CC=C(C)C, CO
Compound Name	Cucurbitacin J
Prediction Hob Swissadme	0.0
Exact Mass	532.304
Formal Charge	0.0
Monoisotopic Mass	532.304
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	532.7
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.921378800000002
Inchi	InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,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)CC(C(C)(C)O)O)O)O
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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99. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

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Cucurbitacin J

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Phytochemical Properties

Associated Connections 100

Plant Connections 100