ITCMDBv1
IngredientID 27019

N1,n5,n10-tris[3-(4-hydroxyphenyl)-2-propeno-yl]-1,5,10,14-tetraazatetradecane

C37H44N4O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27019
Core Entity Id
33222
Source Entity Count
1
Preferred Name
N1,n5,n10-tris[3-(4-hydroxyphenyl)-2-propeno-yl]-1,5,10,14-tetraazatetradecane
Name En
Pubchem Id
10908386
Smiles Canonical
C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCN)C(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)O
Molecular Formula
C37H44N4O6
Molecular Weight
640.7810
Inchikey
ZCAPOTKWNMCAIB-YUXOBOFSSA-N
Inchi
InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O
Cas Id
Ob Score
Mol Logp
4.5359
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
18
Drug Likeness
0.1010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
N1,N5,N10-Tris[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14- tetraazatetradecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N1,n5,n10-tris[3-(4-hydroxyphenyl)-2-propeno-yl]-1,5,10,14-tetraazatetradecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N1,n5,n10-tris[3-(4-hydroxyphenyl)-2-propeno-yl]-1,5,10,14-tetraazatetradecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n1,n5,n10-tris[3-(4-hydroxyphenyl)-2-propeno-yl]-1,5,10,14-tetraazatetradecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-N-[3-[4-[3-aminopropyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-N-[3-[4-[3-aminopropyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176269
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176269
Role
alias
Source
itcmdb_public
Preferred
No
Name
N1,N5,N10-Tris-trans-p-coumaroylspermine
Role
alias
Source
HERB_v2
Preferred
No
Name
N1,N5,N10-Tris-trans-p-coumaroylspermine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

N1,N5,N10-Tris[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14- tetraazatetradecane(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide(E)-N-[3-[4-[3-aminopropyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamideCHEBI:176269N1,N5,N10-Tris-trans-p-coumaroylspermine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036209
Npass
NPC298040
Tcmid
22019
Pub Chem
10908386
Tcmbank
TCMBANKIN005966
Etcm Ingredient
N1,N5,N10-Tris[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14- tetraazatetradecane
Itcmdb Generated
ITX-INGREDIENT-277E50A3B5A3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+
Mol Wt
640.7810000000004
Smiles
C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCN)C(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)O
Mol Log P
4.535900000000006
In Ch Ikey
ZCAPOTKWNMCAIB-YUXOBOFSSA-N
Num Hdonors
5
Drug Likeness
0.101
Num Hacceptors
7
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCN)C(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)O
Herb Alias Names
N1,N5,N10-Tris-trans-p-coumaroylspermineCHEBI:176269(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide(E)-N-[3-[4-[3-aminopropyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamide
Molecular Weight
640.330
Molecular Formula
C37H44N4O6
Molecular Formula
C37H44N4O6
Molecular Formula
C37H44N4O6
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.132
Quantitative Estimate Of Drug Likeness（Qed）
0.101