Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15243
- Core Entity Id
- 20109
- Source Entity Count
- 1
- Preferred Name
- Coronaridine hydroxyindolenine
- Name En
- Pubchem Id
- 101286287
- Smiles Canonical
- CCC1CC2CC3(C1N(C2)CCC4(C3=NC5=CC=CC=C54)O)C(=O)OC
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.4500
- Inchikey
- PEBWIYPIKTWOBT-XPZFDQFCSA-N
- Inchi
- InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14-,17-,20-,21+/m0/s1
- Isomeric Smiles
- CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=CC=CC=C54)O)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6438
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coronaridine hydroxyindolenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coronaridine hydroxyindolenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coronaridine hydroxyindolenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16671-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
16671-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50378855
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50378855
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL184480
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL184480
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2,4,6,8-tetraene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2,4,6,8-tetraene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2,4,6,8-tetraene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16671-16-2BDBM50378855CHEMBL184480Methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2,4,6,8-tetraene-1-carboxylic acidMethyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2,4,6,8-tetraene-1-carboxylic acidmethyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2,4,6,8-tetraene-1-carboxylatemethyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021514
Tcmid
32647
Pub Chem
10128628714061706
Tcmbank
TCMBANKIN020749
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14-,17-,20-,21+/m0/s1
Mol Wt
354.4500000000001
Smiles
CCC1CC2CC3(C1N(C2)CCC4(C3=NC5=CC=CC=C54)O)C(=O)OC
Mol Log P
2.643800000000001
In Ch Ikey
PEBWIYPIKTWOBT-XPZFDQFCSA-N
Num Hdonors
1
Drug Likeness
0.83
Num Hacceptors
5
Isomeric Smiles
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=CC=CC=C54)O)C(=O)OC
Canonical Smiles
CCC1CC2CC3(C1N(C2)CCC4(C3=NC5=CC=CC=C54)O)C(=O)OC
Herb Alias Names
Methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2,4,6,8-tetraene-1-carboxylic acidMethyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2,4,6,8-tetraene-1-carboxylic acidmethyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2,4,6,8-tetraene-1-carboxylatemethyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylateCHEMBL184480BDBM5037885516671-16-2
Molecular Weight
354.4 g/mol
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Num Rotatable Bonds
2