Isolinderalactone

PubChem CID: 5318587

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Compound Synonyms	Isolinderalactone, 957-66-4, (3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one, CHEMBL1927943, CHEBI:69073, (3aS,4R,8bR)-4,8-dimethyl-3-methylene-4-vinyl-3a,4,5,8b-tetrahydrobenzo[1,2-b:3,4-b']difuran-2(3H)-one, AAA95766, HY-N3001, BDBM50359989, AKOS032946064, AC-34877, DA-54428, MS-23455, CS-0022898, Q27137413
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	39.4
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2C3CCCC3CCC2C1C
Np Classifier Class	Elemane sesquiterpenoids
Deep Smiles	C=C[C@@]C)Ccoccc5[C@H][C@@H]9C=C)C=O)O5))))))C
Heavy Atom Count	18.0
Classyfire Class	Benzofurans
Scaffold Graph Node Level	CC1C(O)OC2C3CCOC3CCC12
Isotope Atom Count	0.0
Molecular Complexity	427.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	3.0
Uniprot Id	P29477
Iupac Name	(3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	3.0
Gsk 4 400 Rule	True
Molecular Formula	C15H16O3
Scaffold Graph Node Bond Level	C=C1C(=O)OC2c3ccoc3CCC12
Prediction Swissadme	1.0
Inchi Key	VXZIFOKTSURLNL-YDHLFZDLSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.4
Logs	-3.708
Rotatable Bond Count	1.0
Logd	2.754
Synonyms	isolinderalactone
Esol Class	Soluble
Functional Groups	C=C1CCOC1=O, C=CC, coc
Compound Name	Isolinderalactone
Prediction Hob Swissadme	1.0
Exact Mass	244.11
Formal Charge	0.0
Monoisotopic Mass	244.11
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	244.28
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	-3.3904535555555553
Inchi	InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1
Smiles	CC1=COC2=C1[C@H]3[C@H](C(=C)C(=O)O3)[C@@](C2)(C)C=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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84. Outgoing r'ship FOUND_IN to/from Delphinium Yunnanense (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Delphinium Zalil (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
87. Outgoing r'ship FOUND_IN to/from Lindera Benzoin (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Lindera Chunii (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Lindera Glauca (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Lindera Iana (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Lindera Megaphylla (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Lindera Neesiana (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Lindera Obtusiloba (Plant) Rel Props:Reference:
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95. Outgoing r'ship FOUND_IN to/from Lindera Triloba (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Lindera Umbellata (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Neolitsea Cassia (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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108. Outgoing r'ship FOUND_IN to/from Triunia Erythrocarpa (Plant) Rel Props:Reference:

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Isolinderalactone

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Phytochemical Properties

Associated Connections 108

Plant Connections 108