Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28267
- Core Entity Id
- 34605
- Source Entity Count
- 1
- Preferred Name
- Octopinic acid
- Name En
- Pubchem Id
- 13748388
- Smiles Canonical
- CC(C(=O)O)NC(CCCN)C(=O)O
- Molecular Formula
- C8H16N2O4
- Molecular Weight
- 204.2260
- Inchikey
- ZQKXJZFWRBQTIO-RITPCOANSA-N
- Inchi
- InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1
- Isomeric Smiles
- C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O
- Cas Id
- 20197-09-5
- Ob Score
- 7.6358
- Mol Logp
- -0.7588
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octopinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octopinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octopinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Octopinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octopinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-OCTOPINIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-OCTOPINIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5-Amino-2-(((R)-1-carboxyethyl)amino)pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
20197-09-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20197-09-5
Role
alias
Source
TCMBank
Preferred
No
Name
20197-09-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AK651743
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030607733
Role
alias
Source
TCMBank
Preferred
No
Name
AQQ
Role
alias
Source
TCMBank
Preferred
No
Name
B(2)-(D-1-Carboxyethyl)-L-ornithine
Role
alias
Source
HERB_v2
Preferred
No
Name
B(2)-(D-1-Carboxyethyl)-L-ornithine
Role
alias
Source
TCMBank
Preferred
No
Name
B(2)-(D-1-Carboxyethyl)-L-ornithine
Role
alias
Source
itcmdb_public
Preferred
No
Name
J-523983
Role
alias
Source
TCMBank
Preferred
No
Name
L-Ornithine, N2-(1-carboxyethyl)-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Ornithine, N2-(1-carboxyethyl)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
L-Ornithine, N2-(1-carboxyethyl)-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Ornithine, N2-[(1R)-1-carboxyethyl]- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Ornithine, N2-[(1R)-1-carboxyethyl]- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00057635
Role
alias
Source
TCMBank
Preferred
No
Name
Plus-octopinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Plus-octopinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Plus-octopinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8254457
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8254457
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8254457
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC2522560
Role
alias
Source
TCMBank
Preferred
No
Name
octopinic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-OCTOPINIC ACID(2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid(S)-5-Amino-2-(((R)-1-carboxyethyl)amino)pentanoic acid20197-09-5AK651743AKOS030607733AQQB(2)-(D-1-Carboxyethyl)-L-ornithineJ-523983L-Ornithine, N2-(1-carboxyethyl)-, (R)-L-Ornithine, N2-[(1R)-1-carboxyethyl]- (9CI)MFCD00057635Plus-octopinic acidSCHEMBL8254457ZINC2522560
Cross References
Trusted external identifiers retained for this final record.
Cas
20197-09-5
Herb
HBIN037808
Npass
NPC109409
Tcmid
1597631748
Tcmsp
MOL011847
Sym Map
SMIT12694SMIT19406
Pub Chem
13748388
Tcmbank
TCMBANKIN026908
Etcm Ingredient
Octopinic acid
Itcmdb Generated
ITX-INGREDIENT-FE56105A305B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1
Mol Wt
204.226
Cas Id
20197-09-5
Smiles
CC(C(=O)O)NC(CCCN)C(=O)O
Mol Log P
-0.7587999999999993
Version
v1,v2
In Ch Ikey
ZQKXJZFWRBQTIO-RITPCOANSA-N
Ob Score
7.6357557.635755267.636
Suppress
1
Num Hdonors
4
Drug Likeness
0.433
Num Hacceptors
4
Isomeric Smiles
C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O
Molecule Weight
204.26
Canonical Smiles
CC(C(=O)O)NC(CCCN)C(=O)O
Herb Alias Names
20197-09-5(+)-OCTOPINIC ACIDB(2)-(D-1-Carboxyethyl)-L-ornithineL-Ornithine, N2-(1-carboxyethyl)-, (R)-(2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acidL-Ornithine, N2-[(1R)-1-carboxyethyl]- (9CI)(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acidPlus-octopinic acidSCHEMBL8254457
Molecular Weight
204.110
Molecular Weight
204.22
Molecular Formula
C8H16N2O4
Molecular Formula
C8H16N2O4
Molecular Formula
C8H16N2O4
Num Rotatable Bonds
7
Link Ingredient Id
12694.0
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.433