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
- 39173
- Core Entity Id
- 71300
- Source Entity Count
- 1
- Preferred Name
- 19-heyneanine
- Name En
- Pubchem Id
- 432336
- Smiles Canonical
- CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.4500
- Inchikey
- VGDQBNXQAOYMPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,12-13,16,19,22,24H,7-11H2,1-2H3
- Isomeric Smiles
- CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2260
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
19-heyneanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-heyneanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19-heyneanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-20S-Heyneanine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-20S-Heyneanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4865-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4865-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30330761
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30330761
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEYNEANINE B668619K434
Role
alias
Source
HERB_v2
Preferred
No
Name
HEYNEANINE B668619K434
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-306218
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC306218
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-20S-Heyneanine4865-78-5DTXSID30330761HEYNEANINE B668619K434NSC-306218NSC306218
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002189
Npass
NPC187357
Tcmid
36126
Pub Chem
432336
Tcmbank
TCMBANKIN028104
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,12-13,16,19,22,24H,7-11H2,1-2H3
Mol Wt
354.4500000000001
Smiles
CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O
Mol Log P
2.226
In Ch Ikey
VGDQBNXQAOYMPS-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.812
Num Hacceptors
4
Isomeric Smiles
CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O
Canonical Smiles
CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O
Herb Alias Names
NSC3062184865-78-5(-)-20S-HeyneanineDTXSID30330761HEYNEANINE B668619K434NSC-306218
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Num Rotatable Bonds
2