IngredientID 33113

Sennoside d

C30H20O9

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33113
Core Entity Id: 39999
Source Entity Count: 1
Preferred Name: Sennoside d
Name En
Pubchem Id: 135397905
Smiles Canonical: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO
Molecular Formula: C30H20O9
Molecular Weight: 524.4810
Inchikey: PXSKWUOTHDALDG-DHIUTWEWSA-N
Inchi: InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)/t22-,23-/m1/s1
Isomeric Smiles: C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO
Cas Id: 37271-17-3
Ob Score: 3.9940
Mol Logp: -1.3015
Num H Donors: 12
Num H Acceptors: 18
Num Rotatable Bonds: 3
Drug Likeness: 0.0930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sennoside D_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sennoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sennoside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sennoside D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sennoside D_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sennoside D_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sennoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sennoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sennoside d_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sennoside d_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

掌叶大黄

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHANG YE DA HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sorrel Rhubarb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(9,9'-BIANTHRACENE)-2-CARBOXYLIC ACID, 5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-2'-(HYDROXYMETHYL)-10,10'-DIOXO-, (9R,9'S)-REL-

Role

alias

Source

itcmdb_public

Preferred

Name

(9,9'-Bianthracene)-2-carboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, (9R,9'S)-rel-

Role

alias

Source

TCMBank

Preferred

Name

(9,9'-Bianthracene)-2-carboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, (9R,9'S)-rel-

Role

alias

Source

HERB_v2

Preferred

Name

(9R)-4-hydroxy-9-((9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9H-anthracen-9-yl)-10-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9H-anthracene-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(9R,9'S)-4,4'-DIHYDROXY-2'-(HYDROXYMETHYL)-10,10'-DIOXO-5,5'-BIS({[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY})-9H,9'H-[9,9'-BIANTHRACENE]-2-CARBOXYLIC ACID

Role

alias

Source

TCMBank

Preferred

Name

(9R,9'S)-5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-9,9'-bianthracene-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

271S173

Role

alias

Source

TCMBank

Preferred

Name

37271-17-3

Role

alias

Source

itcmdb_public

Preferred

Name

37271-17-3

Role

alias

Source

HERB_v2

Preferred

Name

37271-17-3

Role

alias

Source

TCMBank

Preferred

Name

420RX05469

Role

alias

Source

HERB_v2

Preferred

Name

420RX05469

Role

alias

Source

itcmdb_public

Preferred

Name

420RX05469

Role

alias

Source

TCMBank

Preferred

Name

AK608307

Role

alias

Source

TCMBank

Preferred

Name

AKOS030573582

Role

alias

Source

TCMBank

Preferred

Name

BG01195723

Role

alias

Source

TCMBank

Preferred

Name

C16798

Role

alias

Source

TCMBank

Preferred

Name

C22592

Role

alias

Source

HERB_v2

Preferred

Name

C22592

Role

alias

Source

itcmdb_public

Preferred

Name

C42H40O19

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:80735

Role

alias

Source

TCMBank

Preferred

Name

FT-0686706

Role

alias

Source

TCMBank

Preferred

Name

N2675

Role

alias

Source

TCMBank

Preferred

Name

SENNOSIDE D (CONSTITUENT OF SENNA LEAF AND PODS) [DSC]

Role

alias

Source

itcmdb_public

Preferred

Name

SENNOSIDE D (CONSTITUENT OF SENNA LEAF AND PODS) [DSC]

Role

alias

Source

HERB_v2

Preferred

Name

SennosideD

Role

alias

Source

HERB_v2

Preferred

Name

SennosideD

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-420RX05469

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-420RX05469

Role

alias

Source

HERB_v2

Preferred

Name

UNII-420RX05469

Role

alias

Source

TCMBank

Preferred

Name

X1230

Role

alias

Source

TCMBank

Preferred

Name

ZINC169722602

Role

alias

Source

TCMBank

Preferred

Name

sennoside d

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Sennoside D_Qt掌叶大黄ZHANG YE DA HUANGSorrel Rhubarb(9,9'-BIANTHRACENE)-2-CARBOXYLIC ACID, 5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-2'-(HYDROXYMETHYL)-10,10'-DIOXO-, (9R,9'S)-REL-(9,9'-Bianthracene)-2-carboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, (9R,9'S)-rel-(9R)-4-hydroxy-9-((9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9H-anthracen-9-yl)-10-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9H-anthracene-2-carboxylic acid(9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid(9R,9'S)-4,4'-DIHYDROXY-2'-(HYDROXYMETHYL)-10,10'-DIOXO-5,5'-BIS({[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY})-9H,9'H-[9,9'-BIANTHRACENE]-2-CARBOXYLIC ACID(9R,9'S)-5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-9,9'-bianthracene-2-carboxylic acid271S17337271-17-3420RX05469AK608307AKOS030573582BG01195723C16798C22592C42H40O19CHEBI:80735FT-0686706N2675SENNOSIDE D (CONSTITUENT OF SENNA LEAF AND PODS) [DSC]SennosideDUNII-420RX05469X1230ZINC169722602

Cross References

Trusted external identifiers retained for this final record.

Cas

37271-17-3

Herb

HBIN043758HBIN043759

Npass

NPC179969

Tcmid

19737

Tcmsp

MOL002292MOL002293

Sym Map

SMIT04565SMIT04566SMIT17680

Pub Chem

13539790546173830

Tcmbank

TCMBANKIN014036TCMBANKIN037905

Etcm Ingredient

Sennoside D

Itcmdb Generated

ITX-INGREDIENT-2269B3196858

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)/t22-,23-/m1/s1InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26+,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1

Mol Wt

524.4810000000003848.7630000000004

Cas Id

37271-17-3

Mol Log P

-1.30153.752300000000001

Version

v1,v2

In Ch Ikey

PXSKWUOTHDALDG-DHIUTWEWSA-NZFWOUNNKSHIAFK-MIIKWYNKSA-N

Ob Score

3.9939993.9939994433.99461.05661.05623261.05623215

Suppress

Tcm Name

掌叶大黄

Tcm Name2

ZHANG YE DA HUANG

Mol2 Path

/TCM_database/2007_3d_all/19752.mol2

Reference

660

Num Hdonors

126

Tcm Name En

Sorrel Rhubarb

Drug Likeness

0.0930.233

Num Hacceptors

188

Isomeric Smiles

C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO

Molecule Weight

524.5848.82

Canonical Smiles

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO

Herb Alias Names

37271-17-3UNII-420RX05469420RX05469(9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid(9,9'-Bianthracene)-2-carboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, (9R,9'S)-rel-SENNOSIDE D (CONSTITUENT OF SENNA LEAF AND PODS) [DSC](9,9'-BIANTHRACENE)-2-CARBOXYLIC ACID, 5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-2'-(HYDROXYMETHYL)-10,10'-DIOXO-, (9R,9'S)-REL-SennosideD(9R)-4-hydroxy-9-((9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9H-anthracen-9-yl)-10-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9H-anthracene-2-carboxylic acid

Molecular Weight

848.220

Molecular Weight

848.76

Molecular Formula

C42H40O19

Molecular Formula

C42H40O19

Molecular Formula

C30H20O9C42H40O19

Num Rotatable Bonds

Link Ingredient Id

4565.0

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.087