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
- 28761
- Core Entity Id
- 35155
- Source Entity Count
- 1
- Preferred Name
- Otogirin
- Name En
- Pubchem Id
- 15694257
- Smiles Canonical
- CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OCC=C(C)CCC=C(C)C
- Molecular Formula
- C21H30O4
- Molecular Weight
- 346.4670
- Inchikey
- ULIWXXZCZLMQBU-XNTDXEJSSA-N
- Inchi
- InChI=1S/C21H30O4/c1-13(2)8-7-9-15(5)10-11-25-18-12-17(22)19(20(23)14(3)4)21(24)16(18)6/h8,10,12,14,22,24H,7,9,11H2,1-6H3/b15-10+
- Isomeric Smiles
- CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OC/C=C(\C)/CCC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3164
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Otogirin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Otogirin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Otogirin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
otogirin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-3-methylphenyl]-2-methylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-3-methylphenyl]-2-methylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Adotogirin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adotogirin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL416547
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL416547
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-3-methylphenyl]-2-methylpropan-1-oneAdotogirinCHEMBL416547
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038401
Npass
NPC156910
Tcmid
16257
Pub Chem
15694257
Tcmbank
TCMBANKIN036935
Etcm Ingredient
Otogirin
Itcmdb Generated
ITX-INGREDIENT-B5C5CEBFAED2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O4/c1-13(2)8-7-9-15(5)10-11-25-18-12-17(22)19(20(23)14(3)4)21(24)16(18)6/h8,10,12,14,22,24H,7,9,11H2,1-6H3/b15-10+
Mol Wt
346.4670000000002
Smiles
CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OCC=C(C)CCC=C(C)C
Mol Log P
5.316420000000004
In Ch Ikey
ULIWXXZCZLMQBU-XNTDXEJSSA-N
Mol2 Path
/TCM_database/2007_3d_all/16268.mol2
Reference
2877, 2878
Num Hdonors
2
Drug Likeness
0.494
Num Hacceptors
4
Isomeric Smiles
CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OC/C=C(\C)/CCC=C(C)C
Canonical Smiles
CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OCC=C(C)CCC=C(C)C
Herb Alias Names
AdotogirinCHEMBL4165471-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-3-methylphenyl]-2-methylpropan-1-one
Molecular Weight
346.210
Molecular Weight
346.5 g/mol
Molecular Formula
C21H30O4
Molecular Formula
C21H30O4
Molecular Formula
C21H30O4
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.494