Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22803
- Core Entity Id
- 28531
- Source Entity Count
- 1
- Preferred Name
- Obtusilactone a
- Name En
- Pubchem Id
- 10448019
- Smiles Canonical
- CCCCCCCCCCCCCC=C1C(C(=C)OC1=O)O
- Molecular Formula
- C19H32O3
- Molecular Weight
- 308.4620
- Inchikey
- FCLYKYQBTSMTJB-RZPKCTKSSA-N
- Inchi
- InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.0453
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoobtusilactone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoobtusilactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoobtusilactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusilactone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Obtusilactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obtusilactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoobtusilactone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
obtusilactone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3Z,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4,5-Dihydro-4-hydroxy-5-methylene-3-((Z)-tetradecan-1-ylidene)furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4,5-Dihydro-4-hydroxy-5-methylene-3-((Z)-tetradecan-1-ylidene)furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-furanone, dihydro-4-hydroxy-5-methylene-3-tetradecylidene-, (3Z,4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-furanone, dihydro-4-hydroxy-5-methylene-3-tetradecylidene-, (3Z,4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
56522-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
56522-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172537
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172537
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490165
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL490165
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoobtusilactone A
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoobtusilactone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Obtusilactone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Obtusilactone A
Role
alias
Source
HERB_v2
Preferred
No
Name
Obtusilactone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Obtusilactone B
Role
alias
Source
HERB_v2
Preferred
No
Name
obtusilactonea
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoobtusilactone A(3Z,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one(S)-4,5-Dihydro-4-hydroxy-5-methylene-3-((Z)-tetradecan-1-ylidene)furan-2(3H)-one2(3H)-furanone, dihydro-4-hydroxy-5-methylene-3-tetradecylidene-, (3Z,4S)-56522-15-7CHEBI:172537CHEMBL490165Obtusilactone Bobtusilactonea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030989HBIN037674
Npass
NPC126717NPC49302
Tcmid
115641589433457
Pub Chem
104480196442492
Tcmbank
TCMBANKIN037768TCMBANKIN047088
Etcm Ingredient
Isoobtusilactone AObtusilactone A
Itcmdb Generated
ITX-INGREDIENT-A7DDDBC319D5ITX-INGREDIENT-E462B1253B1C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m1/s1
Mol Wt
308.462
Smiles
CCCCCCCCCCCCCC=C1C(C(=C)OC1=O)O
Mol Log P
5.045300000000005
In Ch Ikey
FCLYKYQBTSMTJB-RZPKCTKSSA-N
Mol2 Path
/TCM_database/2007_3d_all/11567.mol2/TCM_database/2007_3d_all/15903.mol2
Reference
2875, 2876, 1053660
Num Hdonors
1
Drug Likeness
0.312
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O
Canonical Smiles
CCCCCCCCCCCCCC=C1C(C(=C)OC1=O)O
Herb Alias Names
Obtusilactone AObtusilactone B56522-15-7(3Z,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one2(3H)-furanone, dihydro-4-hydroxy-5-methylene-3-tetradecylidene-, (3Z,4S)-(S)-4,5-Dihydro-4-hydroxy-5-methylene-3-((Z)-tetradecan-1-ylidene)furan-2(3H)-one(S)-4,5-Dihydro-4-hydroxy-5-methylene-3-[(Z)-tetradecan-1-ylidene]furan-2(3H)-oneCHEMBL490165CHEBI:172537
Molecular Weight
308.240
Molecular Weight
308.5 g/mol
Molecular Formula
C19H32O3
Molecular Formula
C19H32O3
Molecular Formula
C19H32O3
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.9580.988
Quantitative Estimate Of Drug Likeness（Qed）
0.312