ITCMDBv1
IngredientID 21638

Hordatine

C28H38N8O4

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21638
Core Entity Id
27237
Source Entity Count
1
Preferred Name
Hordatine
Name En
Pubchem Id
45485025
Smiles Canonical
C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)C=CC(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O
Molecular Formula
C28H38N8O4
Molecular Weight
550.6640
Inchikey
KVYNYRIOAYQBFK-AIIPJEMGSA-N
Inchi
InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O
Cas Id
Ob Score
1.1910
Mol Logp
0.9623
Num H Donors
7
Num H Acceptors
6
Num Rotatable Bonds
14
Drug Likeness
0.0780
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Hordatine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hordatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hordatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hordatine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hordatine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hordatine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hordatine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hordatine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hordatine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hordatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麦芽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI YA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Barley Germinating Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
7073-64-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7073-64-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50302533
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50302533
Role
alias
Source
HERB_v2
Preferred
No
Name
C08307
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08307
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5762
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5762
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL567589
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL567589
Role
alias
Source
HERB_v2
Preferred
No
Name
Hordatine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hordatine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106881
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106881
Role
alias
Source
itcmdb_public
Preferred
No
Name
SY4PNW8T8B
Role
alias
Source
HERB_v2
Preferred
No
Name
SY4PNW8T8B
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Hordatine A麦芽MAI YABarley Germinating Fruit(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide(2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide7073-64-5BDBM50302533C08307CHEBI:5762CHEMBL567589Q27106881SY4PNW8T8B

Cross References

Trusted external identifiers retained for this final record.

Cas
7073-64-5
Herb
HBIN029544HBIN029545
Npass
NPC178868
Tcmid
242909643
Tcmsp
MOL010849
Sym Map
SMIT11827SMIT15785SMIT18575
Tcm Id
3683
Pub Chem
45485025
Tcmbank
TCMBANKIN050883TCMBANKIN058234
Etcm Ingredient
Hordatine A
Itcmdb Generated
ITX-INGREDIENT-34592A88EE7CITX-INGREDIENT-DE0220EFB66D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1
Mol Wt
550.6640000000003
Smiles
C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)C=CC(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)Oc1(\C(=C(\C(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])=O)[H])[H])c([H])c([C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@]( [H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c([H])c1[H]
Mol Log P
0.9623000000000033
Version
v1,v2
In Ch Ikey
KVYNYRIOAYQBFK-AIIPJEMGSA-N
Ob Score
1.1911.191115017
Suppress
01
Tcm Name
麦芽
Tcm Name2
MAI YA
Mol2 Path
/TCM_database/2003_3d_all/3912.mol2
Reference
658, 1521, 5501
Num Hdonors
7
Tcm Name En
Barley Germinating Fruit
Drug Likeness
0.078
Num Hacceptors
6
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O
Molecule Weight
552.76
Canonical Smiles
C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)C=CC(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O
Herb Alias Names
Hordatine A7073-64-5CHEBI:5762CHEMBL567589(2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamideSY4PNW8T8BBDBM50302533C08307Q27106881(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
Molecular Weight
550.300
Molecule Formula
C28H38N8O5
Molecular Formula
C28H38N8O4
Molecular Formula
C28H38N8O4
Molecular Formula
C28H38N8O4
Num Rotatable Bonds
14
Link Ingredient Id
11827.0
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.074