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
- 24051
- Core Entity Id
- 29919
- Source Entity Count
- 1
- Preferred Name
- Labda-7,12(e),14-triene
- Name En
- Pubchem Id
- 5318908
- Smiles Canonical
- CC1=CCC2C(CCCC2(C1CC=C(C)C=C)C)(C)C
- Molecular Formula
- C20H32
- Molecular Weight
- 272.4760
- Inchikey
- AAWKCAAKYFTATH-STJFUXCQSA-N
- Inchi
- InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9-10,17-18H,1,8,11-14H2,2-6H3/b15-9+/t17-,18?,20+/m0/s1
- Isomeric Smiles
- CC1=CCC2[C@@]([C@H]1C/C=C(\C)/C=C)(CCCC2(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.3076
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Labda-7,12(e),14-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Labda-7,12(e),14-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
labda-7,12(e),14-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032473
Npass
NPC9261
Tcmid
12408
Pub Chem
5318908
Tcmbank
TCMBANKIN015549
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9-10,17-18H,1,8,11-14H2,2-6H3/b15-9+/t17-,18?,20+/m0/s1
Mol Wt
272.4759999999999
Smiles
CC1=CCC2C(CCCC2(C1CC=C(C)C=C)C)(C)C
Mol Log P
6.307600000000006
In Ch Ikey
AAWKCAAKYFTATH-STJFUXCQSA-N
Num Hdonors
0
Drug Likeness
0.417
Num Hacceptors
0
Isomeric Smiles
CC1=CCC2[C@@]([C@H]1C/C=C(\C)/C=C)(CCCC2(C)C)C
Canonical Smiles
CC1=CCC2C(CCCC2(C1CC=C(C)C=C)C)(C)C
Molecular Formula
C20H32
Molecular Formula
C20H32
Num Rotatable Bonds
3