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
- 515
- Core Entity Id
- 3766
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydroxy-labda-8(17),12(e),14-triene
- Name En
- Pubchem Id
- 11066687
- Smiles Canonical
- CC(=CCC1C(=C)CCC2C1(CC(C(C2(C)C)O)O)C)C=C
- Molecular Formula
- C20H32O2
- Molecular Weight
- 304.4740
- Inchikey
- CYVDNLSWCPUNBX-WVIPGNSGSA-N
- Inchi
- InChI=1S/C20H32O2/c1-7-13(2)8-10-15-14(3)9-11-17-19(4,5)18(22)16(21)12-20(15,17)6/h7-8,15-18,21-22H,1,3,9-12H2,2,4-6H3/b13-8-/t15-,16+,17-,18-,20+/m1/s1
- Isomeric Smiles
- C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H]([C@H](C2(C)C)O)O)C)/C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.2492
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydroxy-labda-8(17),12(E),14-triene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydroxy-labda-8(17),12(e),14-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydroxy-labda-8(17),12(e),14-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydroxy-labda-8(17),12(e),14-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL463076
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463076
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL463076
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004052
Npass
NPC292734
Tcmid
5944
Pub Chem
11066687
Tcmbank
TCMBANKIN044429
Etcm Ingredient
2,3-Dihydroxy-labda-8(17),12(E),14-triene
Itcmdb Generated
ITX-INGREDIENT-90E21350DD04
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O2/c1-7-13(2)8-10-15-14(3)9-11-17-19(4,5)18(22)16(21)12-20(15,17)6/h7-8,15-18,21-22H,1,3,9-12H2,2,4-6H3/b13-8-/t15-,16+,17-,18-,20+/m1/s1
Mol Wt
304.474
Smiles
CC(=CCC1C(=C)CCC2C1(CC(C(C2(C)C)O)O)C)C=C
Mol Log P
4.249200000000005
In Ch Ikey
CYVDNLSWCPUNBX-WVIPGNSGSA-N
Mol2 Path
/TCM_database/2007_3d_all/05945.mol2
Reference
5121
Num Hdonors
2
Drug Likeness
0.604
Num Hacceptors
2
Isomeric Smiles
C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H]([C@H](C2(C)C)O)O)C)/C=C
Canonical Smiles
CC(=CCC1C(=C)CCC2C1(CC(C(C2(C)C)O)O)C)C=C
Herb Alias Names
CHEMBL463076
Molecular Weight
304.240
Molecular Formula
C20H32O2
Molecular Formula
C20H32O2
Molecular Formula
C20H32O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.604