1beta-hydroxy arbusculin A

PubChem CID: 25171947

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Compound Synonyms	1beta-hydroxy arbusculin A, 50301-94-5, (3aS,5aR,6R,9R,9aS,9bS)-6,9-Dihydroxy-5a,9-dimethyl-3-methylenedecahydronaphtho[1,2-b]furan-2(9bH)-one, (3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one, (3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3H)-one, CHEBI:66024, DTXSID001112589, Q27134527, (3aS,5aR,6R,9R,9aS,9bS)-Decahydro-6,9-dihydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2(3H)-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2C3CCCCC3CCC2C1C
Np Classifier Class	Eudesmane sesquiterpenoids, Guaiane sesquiterpenoids
Deep Smiles	C=CC=O)O[C@H][C@H]5CC[C@@][C@@H]6[C@]C)O)CC[C@H]6O))))))C
Heavy Atom Count	19.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	CC1C(O)OC2C3CCCCC3CCC12
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	445.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	6.0
Iupac Name	(3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	1.4
Gsk 4 400 Rule	True
Molecular Formula	C15H22O4
Scaffold Graph Node Bond Level	C=C1C(=O)OC2C1CCC1CCCCC12
Prediction Swissadme	0.0
Inchi Key	LVABKRFKENTQBT-SYPGZIFDSA-N
Silicos It Class	Soluble
Fcsp3	0.8
Logs	-3.028
Rotatable Bond Count	0.0
Logd	1.225
Synonyms	1β-hydroxy-arbusculin a
Esol Class	Soluble
Functional Groups	C=C1CCOC1=O, CO
Compound Name	1beta-hydroxy arbusculin A
Prediction Hob Swissadme	0.0
Exact Mass	266.152
Formal Charge	0.0
Monoisotopic Mass	266.152
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	266.33
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	6.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-2.3984894
Inchi	InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14-,15+/m0/s1
Smiles	C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@](CC[C@H]2O)(C)O)OC(=O)C3=C
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

1. Outgoing r'ship FOUND_IN to/from Alstonia Yunnanensis (Plant) Rel Props:Reference:
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13. Outgoing r'ship FOUND_IN to/from Michelia Yunnanensis (Plant) Rel Props:Source_db:npass_chem_all
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37. Outgoing r'ship FOUND_IN to/from Saussurea Lappa (Plant) Rel Props:Source_db:npass_chem_all
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50. Outgoing r'ship FOUND_IN to/from Saussurea Triangulata (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Sinodielsia Yunnanensis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788172363093
53. Outgoing r'ship FOUND_IN to/from Torreya Fargesii (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Torreya Yunnanensis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Walsura Yunnanensis (Plant) Rel Props:Reference:

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1beta-hydroxy arbusculin A

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Phytochemical Properties

Associated Connections 55

Plant Connections 55