Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 11Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38078
- Core Entity Id
- 61673
- Source Entity Count
- 1
- Preferred Name
- 12-hydroxydehydroabietinol
- Name En
- Pubchem Id
- 21632843
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)CO)C)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- ZSMYLYMVTJVQIR-XUVXKRRUSA-N
- Inchi
- InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19+,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5182
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-Hydroxydehydroabietinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-hydroxydehydroabietinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-hydroxydehydroabietinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-hydroxydehydroabietinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
BDBM50543765
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50543765
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3343893
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3343893
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50543765CHEMBL3343893
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000879
Npass
NPC35797
Tcmid
9969
Pub Chem
21632843
Tcmbank
TCMBANKIN048356
Etcm Ingredient
12-Hydroxydehydroabietinol
Itcmdb Generated
ITX-INGREDIENT-809212E3F742
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19+,20+/m0/s1
Mol Wt
302.4579999999999
Smiles
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)CO)C)O
Mol Log P
4.518200000000006
In Ch Ikey
ZSMYLYMVTJVQIR-XUVXKRRUSA-N
Mol2 Path
/TCM_database/2007_3d_all/09970.mol2
Reference
4707
Num Hdonors
2
Drug Likeness
0.843
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)CO)C)O
Herb Alias Names
CHEMBL3343893BDBM50543765
Molecular Weight
332.270
Molecular Formula
C22H36O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.900
Quantitative Estimate Of Drug Likeness（Qed）
0.843