IngredientID 22186

Integerrine

C35H39N5O4

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22186
Core Entity Id: 27843
Source Entity Count: 1
Preferred Name: Integerrine
Name En
Pubchem Id: 5281590
Smiles Canonical: CC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C
Molecular Formula: C35H39N5O4
Molecular Weight: 593.7280
Inchikey: BDHCXPWIDHVEQN-LKTJRWEVSA-N
Inchi: InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1
Isomeric Smiles: CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C
Cas Id
Ob Score
Mol Logp: 4.1870
Num H Donors: 4
Num H Acceptors: 5
Num Rotatable Bonds: 7
Drug Likeness: 0.2570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Integerrine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Integerrine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

integerrine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-butanamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-butanamide

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide

Role

alias

Source

HERB_v2

Preferred

Name

18397-13-2

Role

alias

Source

HERB_v2

Preferred

Name

18397-13-2

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYOP

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYOP

Role

alias

Source

HERB_v2

Preferred

Name

Butanamide, 2-(dimethylamino)-N-[7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-3-methyl-, [3R-[3R*,4S*(S*),7S*]]-

Role

alias

Source

itcmdb_public

Preferred

Name

Butanamide, 2-(dimethylamino)-N-[7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-3-methyl-, [3R-[3R*,4S*(S*),7S*]]-

Role

alias

Source

HERB_v2

Preferred

Name

C10007

Role

alias

Source

itcmdb_public

Preferred

Name

C10007

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10415146

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10415146

Role

alias

Source

itcmdb_public

Preferred

Name

全缘叶美洲叶

Role

TCM_name

Source

TCMBank

Preferred

Name

QUAN YUAN YE MEI ZHOU CHA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Deerbrush

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-butanamide(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide18397-13-2AC1NQYOPButanamide, 2-(dimethylamino)-N-[7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-3-methyl-, [3R-[3R*,4S*(S*),7S*]]-C10007DTXSID10415146全缘叶美洲叶QUAN YUAN YE MEI ZHOU CHADeerbrush

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030208

Tcmid

11089

Pub Chem

5281590

Tcmbank

TCMBANKIN008714TCMBANKIN056187

Itcmdb Generated

ITX-INGREDIENT-654D8E13510D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1

Mol Wt

593.7280000000002

Smiles

CC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C

Mol Log P

4.187000000000003

In Ch Ikey

BDHCXPWIDHVEQN-LKTJRWEVSA-N

Tcm Name

全缘叶美洲叶

Tcm Name2

QUAN YUAN YE MEI ZHOU CHA

Mol2 Path

/TCM_database/2003_3d_all/4289.mol2

Reference

658

Num Hdonors

Tcm Name En

Deerbrush

Drug Likeness

0.257

Num Hacceptors

Isomeric Smiles

CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C

Canonical Smiles

CC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C

Herb Alias Names

18397-13-2DTXSID10415146C10007(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide(2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-butanamideAC1NQYOP(2S)-2-(dimethylamino)-N-((2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-3-methyl-butanamide(2S)-2-(dimethylamino)-N-((3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-3-methylbutanamideButanamide, 2-(dimethylamino)-N-[7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-3-methyl-, [3R-[3R*,4S*(S*),7S*]]-

Molecular Weight

593.7 g/mol

Molecular Formula

C35H39N5O4

Molecular Formula

C35H39N5O4

Num Rotatable Bonds