Atractylenolide II

PubChem CID: 14448070

Connections displayed (default: 10).

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Compound Synonyms	Atractylenolide II, 73069-14-4, 2-Atractylenolide, Asterolide, CHEMBL485805, (4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one, AtractylenolideII, MFCD09037396, Atractylenolide II (Standard), SCHEMBL19082785, HY-N0202R, CHEBI:182501, DTXSID301315809, GLXC-13497, HMS3886J22, HY-N0202, BDBM50241946, AKOS025119314, CCG-266807, CS-3670, FA73866, AC-34012, AS-76824, DA-71115, S9314, C17886, Q63398440, 8,12-EPOXYEUDESMA-4(14),7(11)-DIEN-12-ONE, (4aS,8aR,9aS)-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one, (4as,8ar,9as)-3,8a-dimethyl-5-methylidene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4h)-one, (4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[][1]benzouran-2-one, (4AS,8AR,9AS)-3,8A-DIMETHYL-5-METHYLIDENE-4H,4AH,6H,7H,8H,9H,9AH-NAPHTHO[2,3-B]FURAN-2-ONE
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2CC3CCCC(C)C3CC2C1
Np Classifier Class	Eudesmane sesquiterpenoids
Deep Smiles	C=CCCC[C@][C@H]6CC=CC)C=O)O[C@H]5C9))))))))C
Heavy Atom Count	17.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	CC1CCCC2CC3OC(O)CC3CC12
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	432.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	3.0
Uniprot Id	P09917, P23219, Q96RI1
Iupac Name	(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	2.9
Gsk 4 400 Rule	True
Molecular Formula	C15H20O2
Scaffold Graph Node Bond Level	C=C1CCCC2CC3OC(=O)C=C3CC12
Prediction Swissadme	0.0
Inchi Key	OQYBLUDOOFOBPO-KCQAQPDRSA-N
Silicos It Class	Soluble
Fcsp3	0.6666666666666666
Logs	-4.051
Rotatable Bond Count	0.0
Logd	3.954
Synonyms	atractylenolide ii
Esol Class	Soluble
Functional Groups	C=C(C)C, CC1=C(C)C(=O)OC1
Compound Name	Atractylenolide II
Prediction Hob Swissadme	0.0
Exact Mass	232.146
Formal Charge	0.0
Monoisotopic Mass	232.146
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	232.32
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	3.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.0822025999999996
Inchi	InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1
Smiles	CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@H]2OC1=O)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

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68. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:ISBN:9788185042145
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88. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:

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Atractylenolide II

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Phytochemical Properties

Associated Connections 88

Plant Connections 88