Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21896
- Core Entity Id
- 27522
- Source Entity Count
- 1
- Preferred Name
- Hypodematine
- Name En
- Pubchem Id
- 5318391
- Smiles Canonical
- C1=CC=C(C=C1)C2=CC=CC=C3C=C(C=CC3=N2)O
- Molecular Formula
- C17H13NO
- Molecular Weight
- 247.2970
- Inchikey
- DLUVDUDDNZLZCS-KDFWHVBTSA-N
- Inchi
- InChI=1S/C17H13NO/c19-15-10-11-17-14(12-15)8-4-5-9-16(18-17)13-6-2-1-3-7-13/h1-12,19H/b5-4-,8-4?,9-5?,14-8-,16-9-,18-16?,18-17?
- Isomeric Smiles
- C1=CC=C(C=C1)/C/2=C/C=C\C=C/3\C=C(C=CC3=N2)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4032
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypodematine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypodematine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypodematine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hypodematine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z,4Z,6Z)-2-phenyl-1-benzazocin-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,4Z,6Z)-2-phenyl-1-benzazocin-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Benzazocin-8-ol, 2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Benzazocin-8-ol, 2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
134746-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
134746-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z,4Z,6Z)-2-phenyl-1-benzazocin-8-ol1-Benzazocin-8-ol, 2-phenyl-134746-11-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029846
Tcmid
10890
Pub Chem
5318391
Tcmbank
TCMBANKIN004481
Etcm Ingredient
Hypodematine
Itcmdb Generated
ITX-INGREDIENT-7CEE94D58FEA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H13NO/c19-15-10-11-17-14(12-15)8-4-5-9-16(18-17)13-6-2-1-3-7-13/h1-12,19H/b5-4-,8-4?,9-5?,14-8-,16-9-,18-16?,18-17?
Mol Wt
247.297
Smiles
C1=CC=C(C=C1)C2=CC=CC=C3C=C(C=CC3=N2)O
Mol Log P
2.4032
In Ch Ikey
DLUVDUDDNZLZCS-KDFWHVBTSA-N
Num Hdonors
1
Drug Likeness
0.824
Num Hacceptors
2
Isomeric Smiles
C1=CC=C(C=C1)/C/2=C/C=C\C=C/3\C=C(C=CC3=N2)O
Canonical Smiles
C1=CC=C(C=C1)C2=CC=CC=C3C=C(C=CC3=N2)O
Herb Alias Names
134746-11-5(2Z,4Z,6Z)-2-phenyl-1-benzazocin-8-ol1-Benzazocin-8-ol, 2-phenyl-
Molecular Weight
247.100
Molecular Weight
247.29 g/mol
Molecular Formula
C17H13NO
Molecular Formula
C17H13NO
Molecular Formula
C17H13NO
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.824