IngredientID 21639

Hordatine b

C29H40N8O5

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Herb: 9Ingredient: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21639
Core Entity Id: 27238
Source Entity Count: 1
Preferred Name: Hordatine b
Name En
Pubchem Id: 5281114
Smiles Canonical: COC1=CC(=CC2=C1OC(C2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)C=CC(=O)NCCCCN=C(N)N
Molecular Formula: C29H40N8O5
Molecular Weight: 580.6900
Inchikey: LRLXAXGCQUOKIO-LHYVIZPNSA-N
Inchi: InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1
Isomeric Smiles: COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N
Cas Id: 10502-21-3
Ob Score: 3.4221
Mol Logp: 0.9709
Num H Donors: 7
Num H Acceptors: 7
Num Rotatable Bonds: 15
Drug Likeness: 0.0690
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hordatine B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hordatine B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hordatine b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hordatine b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

hordatine b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S)-N-(4-carbamimidamidobutyl)-5-((1E)-3-((4-carbamimidamidobutyl)amino)-3-oxoprop-1-en-1-yl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Role

alias

Source

HERB_v2

Preferred

Name

10502-21-3

Role

alias

Source

itcmdb_public

Preferred

Name

10502-21-3

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQY1K

Role

alias

Source

TCMBank

Preferred

Name

C08308

Role

alias

Source

HERB_v2

Preferred

Name

C08308

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5763

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5763

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60415070

Role

alias

Source

TCMBank

Preferred

Name

N-(4-Carbamimidamidobutyl)-5-((1Z)-2-((4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)eth-1-en-1-yl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidate

Role

alias

Source

HERB_v2

Preferred

Name

N-(4-Carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidate

Role

alias

Source

itcmdb_public

Preferred

Name

N-(4-Guanidinobutyl)-5-[(E)-3-[(4-guanidinobutyl)amino]-3-oxo-1-propenyl]-2,3-dihydro-2beta-(4-hydroxyphenyl)-7-methoxy-3alpha-benzofurancarboxamide

Role

alias

Source

TCMBank

Preferred

Name

Q27106882

Role

alias

Source

HERB_v2

Preferred

Name

Q27106882

Role

alias

Source

itcmdb_public

Preferred

Name

hordatine B

Role

alias

Source

TCMBank

Preferred

Name

麦芽

Role

TCM_name

Source

TCMBank

Preferred

Name

MAI YA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Barley Germinating Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide(2S,3S)-N-(4-carbamimidamidobutyl)-5-((1E)-3-((4-carbamimidamidobutyl)amino)-3-oxoprop-1-en-1-yl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide10502-21-3AC1NQY1KC08308CHEBI:5763DTXSID60415070N-(4-Carbamimidamidobutyl)-5-((1Z)-2-((4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)eth-1-en-1-yl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidateN-(4-Carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidateN-(4-Guanidinobutyl)-5-[(E)-3-[(4-guanidinobutyl)amino]-3-oxo-1-propenyl]-2,3-dihydro-2beta-(4-hydroxyphenyl)-7-methoxy-3alpha-benzofurancarboxamideQ27106882麦芽MAI YABarley Germinating Fruit

Cross References

Trusted external identifiers retained for this final record.

Cas

10502-21-3

Herb

HBIN029546

Npass

NPC222729

Tcmid

9644

Tcmsp

MOL010850

Sym Map

SMIT01447SMIT11828

Tcm Id

228893682

Pub Chem

528111472193633

Tcmbank

TCMBANKIN024580TCMBANKIN053229

Etcm Ingredient

Hordatine B

Itcmdb Generated

ITX-INGREDIENT-F3A64555918EITX-INGREDIENT-E445AD4F2776

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1

Mol Wt

580.6899999999999

Cas Id

10502-21-3

Smiles

COC1=CC(=CC2=C1OC(C2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)C=CC(=O)NCCCCN=C(N)N

Mol Log P

0.9709000000000032

Version

v1,v2

In Ch Ikey

LRLXAXGCQUOKIO-LHYVIZPNSA-N

Ob Score

3.422141792

Suppress

Tcm Name

麦芽

Tcm Name2

MAI YA

Mol2 Path

/TCM_database/2003_3d_all/3913.mol2

Reference

658, 1521, 5501

Num Hdonors

Tcm Name En

Barley Germinating Fruit

Drug Likeness

0.069

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N

Molecule Weight

580.686|580.77

Canonical Smiles

COC1=CC(=CC2=C1OC(C2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)C=CC(=O)NCCCCN=C(N)N

Herb Alias Names

CHEBI:576310502-21-3(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide(2S,3S)-N-(4-carbamimidamidobutyl)-5-((1E)-3-((4-carbamimidamidobutyl)amino)-3-oxoprop-1-en-1-yl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamideN-(4-Carbamimidamidobutyl)-5-((1Z)-2-((4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)eth-1-en-1-yl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidateN-(4-Carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidateC08308Q27106882

Molecular Weight

580.310

Molecular Weight

580.68

Molecule Formula

C29H40N8O5

Molecular Formula

C29H40N8O5

Molecular Formula

C29H40N8O5

Molecular Formula

C29H40N8O5

Num Rotatable Bonds

Link Ingredient Id

1447.0

Fda Maximum Daily Dose (Fdamdd)

0.905

Quantitative Estimate Of Drug Likeness（Qed）

0.069