IngredientID 24818

Longicalycinin a

C34H37N5O6

Relationship Network

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Herb: 1Ingredient: 1Target: 4Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24818
Core Entity Id: 30780
Source Entity Count: 1
Preferred Name: Longicalycinin a
Name En
Pubchem Id: 11319474
Smiles Canonical: C1CC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC5=CC=CC=C5
Molecular Formula: C34H37N5O6
Molecular Weight: 611.6990
Inchikey: CWNYOXLYNGDTSL-DZUOILHNSA-N
Inchi: InChI=1S/C34H37N5O6/c40-25-15-13-24(14-16-25)20-28-34(45)39-17-7-12-29(39)33(44)37-26(18-22-8-3-1-4-9-22)31(42)35-21-30(41)36-27(32(43)38-28)19-23-10-5-2-6-11-23/h1-6,8-11,13-16,26-29,40H,7,12,17-21H2,(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t26-,27-,28-,29-/m0/s1
Isomeric Smiles: C1C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC5=CC=CC=C5
Cas Id
Ob Score
Mol Logp: 0.9953
Num H Donors: 5
Num H Acceptors: 6
Num Rotatable Bonds: 6
Drug Likeness: 0.2800
Polar Surface Area: 157.0000
Molecular Volume: 389.0000
Alogp: 2.0000

Names

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

Name

Longicalycinin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Longicalycinin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Longicalycinin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

longicalycinin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

长萼瞿麦

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG E QU MAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longcalyx Pink*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,6S,12S,15S)-6,12-dibenzyl-3-((4-hydroxyphenyl)methyl)-1,4,7,10,13-pentazabicyclo(13.3.0)octadecane-2,5,8,11,14-pentone

Role

alias

Source

HERB_v2

Preferred

Name

(3S,6S,12S,15S)-6,12-dibenzyl-3-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

Role

alias

Source

itcmdb_public

Preferred

Name

853996-08-4

Role

alias

Source

itcmdb_public

Preferred

Name

853996-08-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66590

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66590

Role

alias

Source

HERB_v2

Preferred

Name

Q27135205

Role

alias

Source

itcmdb_public

Preferred

Name

Q27135205

Role

alias

Source

HERB_v2

Preferred

Name

cyclo(Gly(1)-Phe(2)-Tyr(3)-Pro(4)-Phe(5)-)

Role

alias

Source

HERB_v2

Preferred

Name

cyclo(Gly(1)-Phe(2)-Tyr(3)-Pro(4)-Phe(5)-)

Role

alias

Source

itcmdb_public

Preferred

Name

cyclo(glycyl-L-phenylalanyl-L-tyrosyl-L-prolyl-L-phenylalanyl)

Role

alias

Source

HERB_v2

Preferred

Name

cyclo(glycyl-L-phenylalanyl-L-tyrosyl-L-prolyl-L-phenylalanyl)

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

长萼瞿麦CHANG E QU MAILongcalyx Pink*(3S,6S,12S,15S)-6,12-dibenzyl-3-((4-hydroxyphenyl)methyl)-1,4,7,10,13-pentazabicyclo(13.3.0)octadecane-2,5,8,11,14-pentone(3S,6S,12S,15S)-6,12-dibenzyl-3-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone853996-08-4CHEBI:66590Q27135205cyclo(Gly(1)-Phe(2)-Tyr(3)-Pro(4)-Phe(5)-)cyclo(glycyl-L-phenylalanyl-L-tyrosyl-L-prolyl-L-phenylalanyl)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033493

Npass

NPC285451

Tcmid

12948

Pub Chem

11319474

Tcmbank

TCMBANKIN044712

Etcm Ingredient

longicalycinin A

Itcmdb Generated

ITX-INGREDIENT-F6D755F28784

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C34H37N5O6/c40-25-15-13-24(14-16-25)20-28-34(45)39-17-7-12-29(39)33(44)37-26(18-22-8-3-1-4-9-22)31(42)35-21-30(41)36-27(32(43)38-28)19-23-10-5-2-6-11-23/h1-6,8-11,13-16,26-29,40H,7,12,17-21H2,(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t26-,27-,28-,29-/m0/s1

Mol Wt

611.6990000000003

37 Flag

C Count

Mol Log P

0.9953000000000061

N Count

O Count

P Count

S Count

In Ch Ikey

CWNYOXLYNGDTSL-DZUOILHNSA-N

Tcm Name

长萼瞿麦

Tcm Name2

CHANG E QU MAI

Mol2 Path

/TCM_database/2007_3d_all/12954.mol2

Reference

4450

Num Hdonors

Tcm Name En

Longcalyx Pink*

Num H Donors

Drug Likeness

0.28

Num Hacceptors

Isomeric Smiles

C1C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC5=CC=CC=C5

Num H Acceptors

Canonical Smiles

C1CC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC5=CC=CC=C5

Herb Alias Names

CHEBI:66590cyclo(glycyl-L-phenylalanyl-L-tyrosyl-L-prolyl-L-phenylalanyl)(3S,6S,12S,15S)-6,12-dibenzyl-3-((4-hydroxyphenyl)methyl)-1,4,7,10,13-pentazabicyclo(13.3.0)octadecane-2,5,8,11,14-pentone(3S,6S,12S,15S)-6,12-dibenzyl-3-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentonecyclo(Gly(1)-Phe(2)-Tyr(3)-Pro(4)-Phe(5)-)Q27135205853996-08-4

Molecular Weight

611.270

Molecular Volume

389

Molecular Weight

611.7 g/mol

Molecular Formula

C34H37N5O6

Molecular Formula

C34H37N5O6

Num Rotatable Bonds

Molecular Polar Surface Area

157

Fda Maximum Daily Dose (Fdamdd)

0.901

Quantitative Estimate Of Drug Likeness（Qed）

0.280