Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17237
- Core Entity Id
- 22328
- Source Entity Count
- 1
- Preferred Name
- Dihydrovindolinine
- Name En
- Pubchem Id
- 11870636
- Smiles Canonical
- CC1C23CCCN4C2C5(C1(C(C3)C(=O)OC)NC6=CC=CC=C65)CC4
- Molecular Formula
- C21H26N2O2
- Molecular Weight
- 338.4510
- Inchikey
- CZLWGXKWXLVFJU-SBDPWIONSA-N
- Inchi
- InChI=1S/C21H26N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-4,6-7,13,15,18,22H,5,8-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@]23CCCN4[C@@H]2[C@@]5([C@@]1([C@@H](C3)C(=O)OC)NC6=CC=CC=C65)CC4
- Cas Id
- Ob Score
- Mol Logp
- 2.7858
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrovindolinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrovindolinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrovindolinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrovindolinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17172-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
17172-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,9R,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,9R,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17172-16-6methyl (1R,9R,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024003
Tcmid
42991
Pub Chem
11870636580313
Tcmbank
TCMBANKIN010456
Etcm Ingredient
Dihydrovindolinine
Itcmdb Generated
ITX-INGREDIENT-00FEDA85172B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-4,6-7,13,15,18,22H,5,8-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1
Mol Wt
338.4510000000001
Smiles
CC1C23CCCN4C2C5(C1(C(C3)C(=O)OC)NC6=CC=CC=C65)CC4
Mol Log P
2.785800000000001
In Ch Ikey
CZLWGXKWXLVFJU-SBDPWIONSA-N
Num Hdonors
1
Drug Likeness
0.8
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1[C@@]23CCCN4[C@@H]2[C@@]5([C@@]1([C@@H](C3)C(=O)OC)NC6=CC=CC=C65)CC4
Canonical Smiles
CC1C23CCCN4C2C5(C1(C(C3)C(=O)OC)NC6=CC=CC=C65)CC4
Herb Alias Names
17172-16-6methyl (1R,9R,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
Molecular Weight
338.200
Molecular Weight
338.4 g/mol
Molecular Formula
C21H26N2O2
Molecular Formula
C21H26N2O2
Molecular Formula
C21H26N2O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.800