IngredientID 16574

Delphinidin-3-o-beta-d-(6-(e)-p-coumaryl)galactopyranoside

C30H27O14+

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16574
Core Entity Id: 21591
Source Entity Count: 1
Preferred Name: Delphinidin-3-o-beta-d-(6-(e)-p-coumaryl)galactopyranoside
Name En
Pubchem Id: 44256874
Smiles Canonical: c1([H])c(O[H])c([H])c(O=C(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c4c([H])c([H])c(O[H])c([H])c4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C5 [H])c5c1O[H]
Molecular Formula: C30H27O14+
Molecular Weight: 611.5320
Inchikey: DHTPVCYNNWQRMN-XUWQUVGSSA-O
Inchi: InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23?,26-,27?,28?,30+/m0/s1
Isomeric Smiles: C1=CC(=CC=C1/C=C/C(=O)OCC2[C@@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 2.0575
Num H Donors: 9
Num H Acceptors: 13
Num Rotatable Bonds: 7
Drug Likeness: 0.0630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Delphinidin 3-O-beta-D-(6-(E)-p-coumaryl) galactopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Delphinidin 3-O-beta-D-(6-(E)-p-coumaryl) galactopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Delphinidin-3-o-beta-d-(6-(e)-p-coumaryl)galactopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Delphinidin-3-o-beta-d-(6-(e)-p-coumaryl)galactopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

茶叶

Role

TCM_name

Source

TCMBank

Preferred

Name

CHA YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Tea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Delphinidin 3-O-beta-D-(6-O-(E)-p-coumaryl)galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Delphinidin 3-O-beta-D-(6-O-(E)-p-coumaryl)galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12010269

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12010269

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Delphinidin 3-O-beta-D-(6-(E)-p-coumaryl) galactopyranoside茶叶CHA YECommon TeaDelphinidin 3-O-beta-D-(6-O-(E)-p-coumaryl)galactopyranosideLMPK12010269

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023151

Npass

NPC99218

Tcmid

308515017

Pub Chem

44256874

Tcmbank

TCMBANKIN024077

Etcm Ingredient

Delphinidin 3-O-beta-D-(6-(E)-p-coumaryl) galactopyranoside

Itcmdb Generated

ITX-INGREDIENT-90E2B851FD18ITX-INGREDIENT-B2C46F3F6ADF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23?,26-,27?,28?,30+/m0/s1

Mol Wt

611.5320000000006

Smiles

c1([H])c(O[H])c([H])c(O=C(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c4c([H])c([H])c(O[H])c([H])c4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C5 [H])c5c1O[H]

Mol Log P

2.057500000000005

In Ch Ikey

DHTPVCYNNWQRMN-XUWQUVGSSA-O

Tcm Name

茶叶

Tcm Name2

CHA YE

Mol2 Path

/TCM_database/2003_3d_all/2113.mol2

Reference

759

Num Hdonors

Tcm Name En

Common Tea

Drug Likeness

0.063

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C/C(=O)OCC2[C@@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O

Herb Alias Names

Delphinidin 3-O-beta-D-(6-O-(E)-p-coumaryl)galactopyranosideLMPK12010269

Molecular Weight

611.140

Molecular Formula

C30H27O14+

Molecular Formula

C30H27O14

Molecular Formula

C30H27O14+

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.046

Quantitative Estimate Of Drug Likeness（Qed）

0.063