IngredientID 17003

Dictamnoside a

C21H36O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17003
Core Entity Id: 22068
Source Entity Count: 1
Preferred Name: Dictamnoside a
Name En
Pubchem Id: 44560015
Smiles Canonical: CC12CCC(C3(C1C(C(CC3)C(C)(C)O)OC4C(C(C(C(O4)CO)O)O)O)CO2)O
Molecular Formula: C21H36O9
Molecular Weight: 432.5100
Inchikey: HYCSHXRCGZLJNW-FPOJDZHTSA-N
Inchi: InChI=1S/C21H36O9/c1-19(2,27)10-4-7-21-9-28-20(3,6-5-12(21)23)17(21)16(10)30-18-15(26)14(25)13(24)11(8-22)29-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21+/m1/s1
Isomeric Smiles: C[C@@]12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@@H](CC3)C(C)(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO2)O
Cas Id
Ob Score
Mol Logp: -1.1014
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.3250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dictamnoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dictamnoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dictamnoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dictamnoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dictamnoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

白鲜皮

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI XIAN PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Densefruit Pittany Root-bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-(((1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo(5.3.2.01,6)dodecan-5-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

202278-88-4

Role

alias

Source

itcmdb_public

Preferred

Name

202278-88-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL471091

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL471091

Role

alias

Source

HERB_v2

Preferred

Name

4,14-epoxy-1,6,11-eudesmanetriol; (1alpha,4alpha,5beta,6beta,10alpha)-form,6-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

白鲜皮BAI XIAN PIDensefruit Pittany Root-bark(2R,3R,4S,5S,6R)-2-(((1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo(5.3.2.01,6)dodecan-5-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol202278-88-4CHEMBL4710914,14-epoxy-1,6,11-eudesmanetriol; (1alpha,4alpha,5beta,6beta,10alpha)-form,6-o-beta-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas

202278-88-4

Herb

HBIN023705HBIN009819HBIN023704

Npass

NPC8509

Tcmid

391285445

Sym Map

SMIT23538

Tcm Id

7937

Pub Chem

44560015

Tcmbank

TCMBANKIN023333TCMBANKIN060085

Etcm Ingredient

Dictamnoside A

Itcmdb Generated

ITX-INGREDIENT-417F9653E76DITX-INGREDIENT-6CB5A507589FITX-INGREDIENT-8C5B1B44424E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H36O9/c1-19(2,27)10-4-7-21-9-28-20(3,6-5-12(21)23)17(21)16(10)30-18-15(26)14(25)13(24)11(8-22)29-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21+/m1/s1

Mol Wt

432.5100000000001

Smiles

CC12CCC(C3(C1C(C(CC3)C(C)(C)O)OC4C(C(C(C(O4)CO)O)O)O)CO2)O

Mol Log P

-1.101399999999998

Version

In Ch Ikey

HYCSHXRCGZLJNW-FPOJDZHTSA-N

Suppress

Tcm Name

白鲜皮

Tcm Name2

BAI XIAN PI

Mol2 Path

/TCM_database/2007_3d_all/05446.mol2

Reference

3068

Num Hdonors

Tcm Name En

Densefruit Pittany Root-bark

Drug Likeness

0.325

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@@H](CC3)C(C)(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO2)O

Canonical Smiles

CC12CCC(C3(C1C(C(CC3)C(C)(C)O)OC4C(C(C(C(O4)CO)O)O)O)CO2)O

Herb Alias Names

(2R,3R,4S,5S,6R)-2-(((1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo(5.3.2.01,6)dodecan-5-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL471091202278-88-4

Molecular Weight

432.240

Molecular Weight

432.5 g/mol

Molecular Formula

C21H36O9

Molecular Formula

C21H36O9

Molecular Formula

C21H36O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.046

Quantitative Estimate Of Drug Likeness（Qed）

0.325