IngredientID 27018

N1,n5,n10,n14-tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14-tetraazatetradecane

C46H50N4O8

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27018
Core Entity Id: 33221
Source Entity Count: 1
Preferred Name: N1,n5,n10,n14-tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14-tetraazatetradecane
Name En
Pubchem Id: 85043318
Smiles Canonical: C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)C(=O)C=CC4=CC=C(C=C4)O)O
Molecular Formula: C46H50N4O8
Molecular Weight: 786.9260
Inchikey: KKJYIHSXTUGJLP-UHFFFAOYSA-N
Inchi: InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)
Isomeric Smiles: C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)C(=O)C=CC4=CC=C(C=C4)O)O
Cas Id
Ob Score
Mol Logp: 6.1124
Num H Donors: 6
Num H Acceptors: 8
Num Rotatable Bonds: 21
Drug Likeness: 0.0430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

N1,N5,N10,N14-Tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5, 10,14-tetraazatetradecane

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

N1,n5,n10,n14-tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14-tetraazatetradecane

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

N1,n5,n10,n14-tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14-tetraazatetradecane

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

n1,n5,n10,n14-tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14-tetraazatetradecane

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

N1,N5,N10,N14-Tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5, 10,14-tetraazatetradecane

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036208

Tcmid

21160

Pub Chem

85043318

Tcmbank

TCMBANKIN000916

Etcm Ingredient

N1,N5,N10,N14-Tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5, 10,14-tetraazatetradecane

Itcmdb Generated

ITX-INGREDIENT-A3476DBA9ADA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)

Mol Wt

786.9260000000004

Smiles

C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)C(=O)C=CC4=CC=C(C=C4)O)O

Mol Log P

6.112400000000009

In Ch Ikey

KKJYIHSXTUGJLP-UHFFFAOYSA-N

Num Hdonors

Drug Likeness

0.043

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)C(=O)C=CC4=CC=C(C=C4)O)O

Canonical Smiles

C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)C(=O)C=CC4=CC=C(C=C4)O)O

Molecular Weight

786.360

Molecular Weight

786.9 g/mol

Molecular Formula

C46H50N4O8

Molecular Formula

C46H50N4O8

Molecular Formula

C46H50N4O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.096

Quantitative Estimate Of Drug Likeness（Qed）

0.043