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
- 39166
- Core Entity Id
- 71252
- Source Entity Count
- 1
- Preferred Name
- 19-epi-heyneanine
- Name En
- Pubchem Id
- 44566759
- Smiles Canonical
- CC(C1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45)O
- Molecular Formula
- C19H24N2O
- Molecular Weight
- 296.4140
- Inchikey
- TVPHSOXWTLOHCG-CPNIXPECSA-N
- Inchi
- InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12+,15+,16+,19+/m1/s1
- Isomeric Smiles
- C[C@H]([C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8988
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
19-epi-heyneanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-epi-heyneanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19-epi-heyneanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R)-1-((1R,15R,17R,18R)-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4,6,8-tetraen-17-yl)ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1-((1R,15R,17R,18R)-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4,6,8-tetraen-17-yl)ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
19-epi-heyneanine
Role
alias
Source
TCMBank
Preferred
No
Name
437764-37-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
437764-37-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516646
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516646
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,15R,17S,18S)-17-((1R)-1-hydroxyethyl)-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,15R,17S,18S)-17-((1R)-1-hydroxyethyl)-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heyneanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heyneanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL461609
Role
alias
Source
HERB_v2
Preferred
No
Name
Q15634126
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R)-1-((1R,15R,17R,18R)-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4,6,8-tetraen-17-yl)ethanol437764-37-9CHEMBL516646Methyl (1S,15R,17S,18S)-17-((1R)-1-hydroxyethyl)-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2(10),4,6,8-tetraene-1-carboxylic acidHeyneanineCHEMBL461609Q15634126
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002182HBIN029365
Npass
NPC189812NPC329688
Tcmid
33080
Tcm Id
1937421188
Pub Chem
4456675944566758
Tcmbank
TCMBANKIN032878TCMBANKIN025160
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12+,15+,16+,19+/m1/s1
Mol Wt
296.414
Smiles
CC(C1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45)O
Mol Log P
2.898800000000001
In Ch Ikey
TVPHSOXWTLOHCG-CPNIXPECSA-N
Num Hdonors
2
Drug Likeness
0.849
Num Hacceptors
2
Isomeric Smiles
C[C@H]([C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O
Canonical Smiles
CC(C1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45)O
Herb Alias Names
(1R)-1-((1R,15R,17R,18R)-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4,6,8-tetraen-17-yl)ethanol(1R)-1-[(1R,15R,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl]ethanolMethyl (1S,15R,17S,18S)-17-((1R)-1-hydroxyethyl)-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2(10),4,6,8-tetraene-1-carboxylic acidMethyl (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acidCHEMBL516646437764-37-9
Molecular Weight
296.4 g/mol
Molecular Formula
C19H24N2O
Molecular Formula
C19H24N2O
Num Rotatable Bonds
1