Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16313
- Core Entity Id
- 21303
- Source Entity Count
- 1
- Preferred Name
- Deacetyllaurenobiolide
- Name En
- Pubchem Id
- 44602442
- Smiles Canonical
- CC1=CC(C2C(CC(=CCC1)C)OC(=O)C2=C)O
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- FRDLPOYYWWRSPZ-MCHJIZRYSA-N
- Inchi
- InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1
- Isomeric Smiles
- C/C/1=C\[C@@H](C2C(C/C(=C/CC1)/C)OC(=O)C2=C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5216
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacetyllaurenobiolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deacetyllaurenobiolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deacetyllaurenobiolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deacetyllaurenobiolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:55349
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:55349
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27124248
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27124248
Role
alias
Source
HERB_v2
Preferred
No
Name
deacetyl laurenobiolide
Role
alias
Source
HERB_v2
Preferred
No
Name
deacetyl laurenobiolide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-2(3H)-one(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-2-one(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-oneCHEBI:55349Q27124248deacetyl laurenobiolide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022852
Npass
NPC112647
Tcmid
4745
Tcm Id
10316103171645216453
Pub Chem
44602442
Tcmbank
TCMBANKIN046543
Etcm Ingredient
Deacetyllaurenobiolide
Itcmdb Generated
ITX-INGREDIENT-116C22E93A50
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1
Mol Wt
248.3219999999999
Smiles
CC1=CC(C2C(CC(=CCC1)C)OC(=O)C2=C)O
Mol Log P
2.521600000000001
In Ch Ikey
FRDLPOYYWWRSPZ-MCHJIZRYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04746.mol2
Reference
3837
Num Hdonors
1
Drug Likeness
0.407
Num Hacceptors
3
Isomeric Smiles
C/C/1=C\[C@@H](C2C(C/C(=C/CC1)/C)OC(=O)C2=C)O
Canonical Smiles
CC1=CC(C2C(CC(=CCC1)C)OC(=O)C2=C)O
Herb Alias Names
deacetyl laurenobiolideCHEBI:55349(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-2(3H)-one(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-2-one(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-oneQ27124248
Molecular Weight
248.140
Molecular Weight
248.32 g/mol
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.408
Quantitative Estimate Of Drug Likeness（Qed）
0.407