Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17525
- Core Entity Id
- 22648
- Source Entity Count
- 1
- Preferred Name
- (?)-dolabella-3,7,18-triene
- Name En
- Pubchem Id
- 42608236
- Smiles Canonical
- CC1=CCCC(=CCC2(CCC(C2CC1)C(=C)C)C)C
- Molecular Formula
- C20H32
- Molecular Weight
- 272.4760
- Inchikey
- KZHMFCYCMBPVGZ-XURQOJJZSA-N
- Inchi
- InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,18-19H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11+/t18-,19?,20+/m1/s1
- Isomeric Smiles
- C/C/1=C\CC/C(=C/C[C@]2(CC[C@@H](C2CC1)C(=C)C)C)/C
- Cas Id
- Ob Score
- Mol Logp
- 6.4517
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Dolabella-3,7,18-triene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-dolabella-3,7,18-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-dolabella-3,7,18-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-dolabella-3,7,18-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dolabella-3,7,18-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
Dolabella-3,7,18-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0104240001
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0104240001
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Dolabella-3,7,18-trieneDolabella-3,7,18-trieneLMPR0104240001
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024395
Tcmid
6547
Pub Chem
42608236
Tcmbank
TCMBANKIN029755
Etcm Ingredient
(-)-Dolabella-3,7,18-triene
Itcmdb Generated
ITX-INGREDIENT-9A6808853544
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,18-19H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11+/t18-,19?,20+/m1/s1
Mol Wt
272.4759999999999
Smiles
CC1=CCCC(=CCC2(CCC(C2CC1)C(=C)C)C)C
Mol Log P
6.451700000000006
In Ch Ikey
KZHMFCYCMBPVGZ-XURQOJJZSA-N
Num Hdonors
0
Drug Likeness
0.481
Num Hacceptors
0
Isomeric Smiles
C/C/1=C\CC/C(=C/C[C@]2(CC[C@@H](C2CC1)C(=C)C)C)/C
Canonical Smiles
CC1=CCCC(=CCC2(CCC(C2CC1)C(=C)C)C)C
Herb Alias Names
Dolabella-3,7,18-trieneLMPR0104240001
Molecular Weight
272.250
Molecular Formula
C20H32
Molecular Formula
C20H32
Molecular Formula
C20H32
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.108
Quantitative Estimate Of Drug Likeness（Qed）
0.481