IngredientID 29265

Pectolinarin

C29H34O15

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 10Ingredient: 1Target: 2Links: 12

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29265
Core Entity Id: 35714
Source Entity Count: 1
Preferred Name: Pectolinarin
Name En
Pubchem Id: 12313193
Smiles Canonical: C1(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C(c3c(O1)c([H])c(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O [H])[C@@]([H])(O[H])[C@@]5([H])O[H])c(OC([H])([H])[H])c3O[H])=O
Molecular Formula: C29H34O15
Molecular Weight: 622.5760
Inchikey: DUXQKCCELUKXOE-CBBZIXHGSA-N
Inchi: InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
Cas Id: 28978-02-1
Ob Score: 47.6157
Mol Logp: -0.7867
Num H Donors: 7
Num H Acceptors: 15
Num Rotatable Bonds: 8
Drug Likeness: 0.1630
Polar Surface Area: 223.0000
Molecular Volume: 385.0000
Alogp: 0.0000

Names

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

Name

Pectolinarin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pectolinarin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pectolinarin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

pectolinarin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

pectolinarin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

小蓟

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAO JI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

28978-02-1

Role

alias

Source

itcmdb_public

Preferred

Name

28978-02-1

Role

alias

Source

HERB_v2

Preferred

Name

28978-02-1

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-7-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}CHROMEN-4-ONE

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

978P021

Role

alias

Source

TCMBank

Preferred

Name

AC1O8FH4

Role

alias

Source

TCMBank

Preferred

Name

AKOS015909680

Role

alias

Source

TCMBank

Preferred

Name

BG01193545

Role

alias

Source

TCMBank

Preferred

Name

BRD-K20043699-001-02-3

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001631

Role

alias

Source

TCMBank

Preferred

Name

BY44L9O1RR

Role

alias

Source

HERB_v2

Preferred

Name

BY44L9O1RR

Role

alias

Source

itcmdb_public

Preferred

Name

CCG-38413

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:109534

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:156327

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:156327

Role

alias

Source

HERB_v2

Preferred

Name

DivK1c_006394

Role

alias

Source

TCMBank

Preferred

Name

I14-32401

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001338

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001009

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003577

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006145

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001131

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002097

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001009

Role

alias

Source

TCMBank

Preferred

Name

NCGC00179136-01

Role

alias

Source

TCMBank

Preferred

Name

Pectolinarin

Role

alias

Source

TCMBank

Preferred

Name

Pectolinaroside

Role

alias

Source

itcmdb_public

Preferred

Name

Pectolinaroside

Role

alias

Source

HERB_v2

Preferred

Name

SDCCGMLS-0066414.P001

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000199

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM200115

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002766

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002766-1

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000298

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000210

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000166

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001489

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000197

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000529

Role

alias

Source

TCMBank

Preferred

Name

UNII-BY44L9O1RR

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BY44L9O1RR

Role

alias

Source

itcmdb_public

Preferred

Name

X1199

Role

alias

Source

TCMBank

Preferred

Name

ZINC3978447

Role

alias

Source

TCMBank

Preferred

Name

pectolinarigenin-7-O-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

pectolinarigenin-7-O-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

小蓟XIAO JI28978-02-14H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-7-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}CHROMEN-4-ONE5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one978P021AC1O8FH4AKOS015909680BG01193545BRD-K20043699-001-02-3BSPBio_001631BY44L9O1RRCCG-38413CHEBI:109534CHEBI:156327DivK1c_006394I14-32401KBio1_001338KBio2_001009KBio2_003577KBio2_006145KBio3_001131KBioGR_002097KBioSS_001009NCGC00179136-01PectolinarosideSDCCGMLS-0066414.P001SPBio_000199SPECTRUM200115SR-05000002766SR-05000002766-1SpecPlus_000298Spectrum2_000210Spectrum3_000166Spectrum4_001489Spectrum5_000197Spectrum_000529UNII-BY44L9O1RRX1199ZINC3978447pectolinarigenin-7-O-rutinoside7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

28978-02-1

Herb

HBIN039032

Tcmid

16744

Tcmsp

MOL005846

Sym Map

SMIT00238

Tcm Id

199620548205492055023615

Pub Chem

123131931347281171688493818047670864490470831

Tcmbank

TCMBANKIN045101

Etcm Ingredient

pectolinarin

Itcmdb Generated

ITX-INGREDIENT-4BEE39E08E81

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1

Mol Wt

622.5760000000007

Cas Id

28978-02-1

Smiles

C1(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C(c3c(O1)c([H])c(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O [H])[C@@]([H])(O[H])[C@@]5([H])O[H])c(OC([H])([H])[H])c3O[H])=O

37 Flag

C Count

Mol Log P

-0.7867000000000004

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

DUXQKCCELUKXOE-CBBZIXHGSA-N

Ob Score

47.61568147.616

Suppress

Tcm Name

小蓟

Mol2 Path

/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/小蓟/Structures/pectolinarin.mol2

Num Hdonors

Tcm Name En

XIAO JI

Level1 Name

7.止血药(25-26)

Level2 Name

1.凉血止血药(8-9)

Num H Donors

Drug Likeness

0.163

Num Hacceptors

Level1 Name En

hemostatic medicinal

Level2 Name En

blood-cooling hemostatic medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O

Molecule Weight

622.63

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O

Herb Alias Names

28978-02-1PectolinarosideBY44L9O1RRUNII-BY44L9O1RRpectolinarigenin-7-O-rutinoside5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneCHEBI:1563274H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Molecular Weight

622.190

Molecular Volume

385

Molecular Weight

623

Molecule Formula

C29H34O15

Molecular Formula

C29H34O15

Molecular Formula

C29H34O15

Molecular Formula

C29H34O15

Num Rotatable Bonds

Molecular Polar Surface Area

223

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.163