Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27208
- Core Entity Id
- 33428
- Source Entity Count
- 1
- Preferred Name
- Nb-methyltetrahydroharman
- Name En
- Pubchem Id
- 12304996
- Smiles Canonical
- CC1C2=C(CCN1C)C3=CC=CC=C3N2
- Molecular Formula
- C13H16N2
- Molecular Weight
- 200.2850
- Inchikey
- VENAANZHUCMOGD-SECBINFHSA-N
- Inchi
- InChI=1S/C13H16N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-6,9,14H,7-8H2,1-2H3/t9-/m1/s1
- Isomeric Smiles
- C[C@@H]1C2=C(CCN1C)C3=CC=CC=C3N2
- Cas Id
- Ob Score
- Mol Logp
- 2.7168
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nb-Methyltetrahydroharman
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nb-methyltetrahydroharman
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nb-methyltetrahydroharman
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nb-methyltetrahydroharman
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036430
Tcmid
14742
Pub Chem
12304996
Tcmbank
TCMBANKIN008171
Etcm Ingredient
Nb-Methyltetrahydroharman
Itcmdb Generated
ITX-INGREDIENT-D5A3E8ACFE1E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H16N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-6,9,14H,7-8H2,1-2H3/t9-/m1/s1
Mol Wt
200.285
Smiles
CC1C2=C(CCN1C)C3=CC=CC=C3N2
Mol Log P
2.716800000000001
In Ch Ikey
VENAANZHUCMOGD-SECBINFHSA-N
Num Hdonors
1
Drug Likeness
0.692
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1C2=C(CCN1C)C3=CC=CC=C3N2
Canonical Smiles
CC1C2=C(CCN1C)C3=CC=CC=C3N2
Molecular Weight
200.130
Molecular Formula
C13H16N2
Molecular Formula
C13H16N2
Molecular Formula
C13H16N2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.968
Quantitative Estimate Of Drug Likeness（Qed）
0.692