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
- 9681
- Core Entity Id
- 13928
- Source Entity Count
- 1
- Preferred Name
- Adhatodine
- Name En
- Pubchem Id
- 5316460
- Smiles Canonical
- CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)C(=O)OC
- Molecular Formula
- C20H21N3O2
- Molecular Weight
- 335.4070
- Inchikey
- UYHHGHQLVKQIQK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H21N3O2/c1-21-18-8-7-13(11-16(18)20(24)25-2)15-9-10-23-12-14-5-3-4-6-17(14)22-19(15)23/h3-8,11,15,21H,9-10,12H2,1-2H3
- Isomeric Smiles
- CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5480
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adhatodine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adhatodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adhatodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
adhatodine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014711
Npass
NPC192873
Tcmid
627
Pub Chem
5316460
Tcmbank
TCMBANKIN031276
Etcm Ingredient
Adhatodine
Itcmdb Generated
ITX-INGREDIENT-022847AAA541
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21N3O2/c1-21-18-8-7-13(11-16(18)20(24)25-2)15-9-10-23-12-14-5-3-4-6-17(14)22-19(15)23/h3-8,11,15,21H,9-10,12H2,1-2H3
Mol Wt
335.4070000000001
Smiles
CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)C(=O)OC
Mol Log P
3.548000000000002
In Ch Ikey
UYHHGHQLVKQIQK-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.872
Num Hacceptors
5
Isomeric Smiles
CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)C(=O)OC
Canonical Smiles
CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)C(=O)OC
Molecular Weight
335.160
Molecular Formula
C20H21N3O2
Molecular Formula
C20H21N3O2
Molecular Formula
C20H21N3O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.733
Quantitative Estimate Of Drug Likeness（Qed）
0.872