Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26555
- Core Entity Id
- 32705
- Source Entity Count
- 1
- Preferred Name
- Mollislactone
- Name En
- Pubchem Id
- 6441988
- Smiles Canonical
- CC=C1C2=CCCC=C(CCCC2OC1=O)C
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- BLDMEGILGNNZET-RSNKZGBCSA-N
- Inchi
- InChI=1S/C15H20O2/c1-3-12-13-9-5-4-7-11(2)8-6-10-14(13)17-15(12)16/h3,7,9,14H,4-6,8,10H2,1-2H3/b11-7-,12-3-,13-9-
- Isomeric Smiles
- C/C=C\1/C/2=C/CC/C=C(\CCCC2OC1=O)/C
- Cas Id
- 88515-59-7
- Ob Score
- 27.7306
- Mol Logp
- 3.6949
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mollislactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mollislactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mollislactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mollislactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mollislactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
mollislactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Ethylidene-5,6,9,10,11,11a-hexahydro-8-methylcyclodeca(b)furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Ethylidene-5,6,9,10,11,11a-hexahydro-8-methylcyclodeca(b)furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
88515-59-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
88515-59-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclodeca(b)furan-2(3H)-one, 3-ethylidene-5,6,9,10,11,11a-hexahydro-8-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclodeca[b]furan-2(3H)-one, 3-ethylidene-5,6,9,10,11,11a-hexahydro-8-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one3-Ethylidene-5,6,9,10,11,11a-hexahydro-8-methylcyclodeca(b)furan-2(3H)-one88515-59-7Cyclodeca(b)furan-2(3H)-one, 3-ethylidene-5,6,9,10,11,11a-hexahydro-8-methyl-Cyclodeca[b]furan-2(3H)-one, 3-ethylidene-5,6,9,10,11,11a-hexahydro-8-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
88515-59-7
Herb
HBIN035633
Tcmsp
MOL005643
Sym Map
SMIT07369
Pub Chem
6441988
Tcmbank
TCMBANKIN059409
Etcm Ingredient
mollislactone
Itcmdb Generated
ITX-INGREDIENT-14C76D76F412
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O2/c1-3-12-13-9-5-4-7-11(2)8-6-10-14(13)17-15(12)16/h3,7,9,14H,4-6,8,10H2,1-2H3/b11-7-,12-3-,13-9-
Mol Wt
232.3229999999999
Cas Id
88515-59-7
Smiles
CC=C1C2=CCCC=C(CCCC2OC1=O)C
Mol Log P
3.694900000000002
Version
v1,v2
In Ch Ikey
BLDMEGILGNNZET-RSNKZGBCSA-N
Ob Score
27.7306468427.73064727.731
Suppress
0
Num Hdonors
0
Drug Likeness
0.361
Num Hacceptors
2
Isomeric Smiles
C/C=C\1/C/2=C/CC/C=C(\CCCC2OC1=O)/C
Molecule Weight
232.35
Canonical Smiles
CC=C1C2=CCCC=C(CCCC2OC1=O)C
Herb Alias Names
88515-59-73-Ethylidene-5,6,9,10,11,11a-hexahydro-8-methylcyclodeca(b)furan-2(3H)-oneCyclodeca(b)furan-2(3H)-one, 3-ethylidene-5,6,9,10,11,11a-hexahydro-8-methyl-(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-oneCyclodeca[b]furan-2(3H)-one, 3-ethylidene-5,6,9,10,11,11a-hexahydro-8-methyl-
Molecular Weight
232.150
Molecular Weight
232.32
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.424
Quantitative Estimate Of Drug Likeness（Qed）
0.735