IngredientID 16204

Darutoside

C26H44O8

Relationship Network

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

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Herb: 12Ingredient: 1Target: 9Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16204
Core Entity Id: 21180
Source Entity Count: 1
Preferred Name: Darutoside
Name En
Pubchem Id: 101689889
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])C(=C([H])[C@]([C@]([H])(C([H])([H])O[H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H] )[H])[C@]1([H])O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]
Molecular Formula: C26H44O8
Molecular Weight: 412.7020
Inchikey: HCXVJBMSMIARIN-NKMAIEQZSA-N
Inchi: InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1
Isomeric Smiles: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id: 19716-26-8
Ob Score: 2.4007
Mol Logp: 1.1037
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.2520
Polar Surface Area: 140.0000
Molecular Volume: 342.0000
Alogp: 1.0000

Names

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

Name

Darutoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Poriferasterol Monoglucoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol 3-O-Beta-D-Glucopyranoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol Glucoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Zinc03978781

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Darutoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Darutoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Darutoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Darutoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Poriferasterol Monoglucoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Poriferasterol monoglucoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Poriferasterol monoglucoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stigmasta-5,22-Dien-3-O-.Beta.-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasta-5,22-dien-3-O-.beta.-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stigmasta-5,22-dien-3-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stigmasta-5,22-dien-3-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmasterol 3-O-Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol 3-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Stigmasterol 3-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stigmasterol 3-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmasterol 3-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stigmasterol Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol Glucoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol glucoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stigmasterol glucoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmasterol-3-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol-3-O-Β-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol-3-o-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stigmasterol-3-o-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmasterol-Beta-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol-beta-D-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stigmasterol-beta-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ZINC03978781

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zinc03978781

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zinc03978781

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zinc03978781

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

darutoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

poriferasterol monoglucoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

stigmasterol glucoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

stigmasterol-3-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

stigmasterol-3-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

stigmasterol-3-o-β-d-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

stigmasterol-β-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

党参

Role

TCM_name

Source

TCMBank

Preferred

Name

苍朮

Role

TCM_name

Source

TCMBank

Preferred

Name

豨莶草

Role

TCM_name

Source

TCMBank

Preferred

Name

DANG SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

豨莶 Siegesbeckia orientalis

Role

TCM_name2

Source

TCMBank

Preferred

Name

Atractylodes lancea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pilose Asiabell

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Siegesbeckia herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-((2R)-2-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,5S,6R)-2-((2R)-2-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

(3S,8R,9R,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, 7-((1R)-1,2-DIHYDROXYETHYL)-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,1,4A,7-TETRAMETHYL-2-PHENANTHRENYL, (2R,4AS,4BR,7S,10AS)-

Role

alias

Source

HERB_v2

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, 7-((1R)-1,2-DIHYDROXYETHYL)-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,1,4A,7-TETRAMETHYL-2-PHENANTHRENYL, (2R,4AS,4BR,7S,10AS)-

Role

alias

Source

itcmdb_public

Preferred

Name

19716-26-8

Role

alias

Source

HERB_v2

Preferred

Name

19716-26-8

Role

alias

Source

itcmdb_public

Preferred

Name

59219-65-7

Role

alias

Source

HERB_v2

Preferred

Name

59219-65-7

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50357395

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50357395

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68383

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68383

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL447335

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL447335

Role

alias

Source

HERB_v2

Preferred

Name

DARUTIGENOL 3-.BETA.-D-GLUCOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

DARUTIGENOL 3-.BETA.-D-GLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID601289039

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID601289039

Role

alias

Source

HERB_v2

Preferred

Name

EG8ODI0780

Role

alias

Source

itcmdb_public

Preferred

Name

EG8ODI0780

Role

alias

Source

HERB_v2

Preferred

Name

HY-N1200

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N1200

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasterol glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasterol glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasterol-3-O-βD-glucopyranoside_qt

Role

alias

Source

TCMBank

Preferred

Name

Stigmasterol-3-O-βD-glucopyranoside_qt

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasterol-beta-D-glucoside_qt

Role

alias

Source

TCMBank

Preferred

Name

UNII-EG8ODI0780

Role

alias

Source

HERB_v2

Preferred

Name

UNII-EG8ODI0780

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 7-(1,2-dihydroxyethyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethyl-2-phenanthrenyl

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 7-(1,2-dihydroxyethyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethyl-2-phenanthrenyl

Role

alias

Source

HERB_v2

Preferred

Name

stigmasterol 3-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

stigmasterol 3-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

stigmasterol 3-O-beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

stigmasterol-3-O-β-D-glucopyranoside_qt

Role

alias

Source

itcmdb_public

Preferred

Name

stigmasterol-beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

stigmasteryl 3-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

stigmasteryl 3-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

16.化湿药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.祛风湿清热药(5-8)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and heat clearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Poriferasterol Monoglucoside_QtStigmasterol 3-O-Beta-D-GlucopyranosideStigmasterol Glucoside_QtZinc03978781Stigmasta-5,22-Dien-3-O-.Beta.-D-GlucopyranosideStigmasta-5,22-dien-3-o-beta-d-glucopyranosideStigmasterol GlucosideStigmasterol-3-GlucosideStigmasterol-3-O-Β-D-GlucosideStigmasterol-3-o-beta-d-glucosideStigmasterol-Beta-D-Glucosidestigmasterol-β-glucoside党参苍朮豨莶草DANG SHEN豨莶 Siegesbeckia orientalisAtractylodes lanceaPilose AsiabellSiegesbeckia herb(2R,3R,4S,5S,6R)-2-((2R)-2-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(3S,8R,9R,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.BETA.-D-GLUCOPYRANOSIDE, 7-((1R)-1,2-DIHYDROXYETHYL)-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,1,4A,7-TETRAMETHYL-2-PHENANTHRENYL, (2R,4AS,4BR,7S,10AS)-19716-26-859219-65-7BDBM50357395CHEBI:68383CHEMBL447335DARUTIGENOL 3-.BETA.-D-GLUCOSIDEDTXSID601289039EG8ODI0780HY-N1200Stigmasterol-3-O-βD-glucopyranoside_qtStigmasterol-beta-D-glucoside_qtUNII-EG8ODI0780beta-D-Glucopyranoside, 7-(1,2-dihydroxyethyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethyl-2-phenanthrenylstigmasterol 3-O-beta-D-glucosidestigmasterol-3-O-β-D-glucopyranoside_qtstigmasteryl 3-beta-D-glucoside15.祛风湿药(23-26)16.化湿药(9-9)dampness-resolving medicinalwind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

19716-26-8

Herb

HBIN015690HBIN022705HBIN040589HBIN040590HBIN044888HBIN044924HBIN044927HBIN044932HBIN044941HBIN044942HBIN044943HBIN048967

Npass

NPC158088NPC196279NPC221982NPC84024

Tcmid

203562344023887323763353933540360183757239625402074661

Tcmsp

MOL000185MOL000628MOL003035MOL003036MOL004073MOL004074MOL004187MOL006771MOL006772MOL007653MOL007777MOL011895

Sym Map

SMIT01085SMIT02834SMIT03183SMIT05178SMIT06053SMIT06054SMIT06149SMIT08338SMIT08339SMIT09045SMIT09152SMIT12737SMIT18364SMIT18456

Tcm Id

51556872746

Pub Chem

101689889118704621230904212895771146157877146159280442372244471552466025087069935573072970

Tcmbank

TCMBANKIN015442TCMBANKIN015680TCMBANKIN016644TCMBANKIN027708TCMBANKIN042839TCMBANKIN057309TCMBANKIN060680

Etcm Ingredient

Stigmasta-5,22-dien-3-O-.beta.-D-glucopyranosideStigmasterol 3-O-beta-D-glucopyranosideStigmasterol-beta-D-glucosidedarutosidestigmasterol glucosidestigmasterol-3-glucosidestigmasterol-3-o-β-d-glucosidestigmasterol-β-glucoside

Itcmdb Generated

ITX-INGREDIENT-01E7212DEC4BITX-INGREDIENT-6D5E215981D8ITX-INGREDIENT-7AF05FA2FFF5ITX-INGREDIENT-8B6C51E2EF28ITX-INGREDIENT-95256A87C568ITX-INGREDIENT-A3480F73EBE1ITX-INGREDIENT-A39F258B652EITX-INGREDIENT-AB255120DB7FITX-INGREDIENT-AE6C39DF3361ITX-INGREDIENT-B8C7E65350B6ITX-INGREDIENT-CC90A03B93B9ITX-INGREDIENT-D56C9263ED96ITX-INGREDIENT-DDF84BC9A23AITX-INGREDIENT-F4084E1AD1FC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24-,25-,26+,27-,28+,29-/m1/s1InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

Mol Wt

412.7020000000002484.6300000000002574.8430000000002

Cas Id

19716-26-8

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])C(=C([H])[C@]([C@]([H])(C([H])([H])O[H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H] )[H])[C@]1([H])O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])[H]) C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(\C([H])=C([H])\[C@]([H])(C([H])(C([H])([H])[H])C([H ])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H]CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C

37 Flag

C Count

2635

Mol Log P

1.1036999999999995.6250000000000097.80080000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

HCXVJBMSMIARIN-NKMAIEQZSA-NQWWPCQGHWWNGET-LCVVDEIYSA-NVWDLOXMZIGUBKM-AUGXRQBFSA-NVWDLOXMZIGUBKM-OYTRLDRLSA-N

Ob Score

2.4007005942.4154274642.415427;21.318174;2.40070121.1987376421.19921.31821.3181738721.31817387;2.400700594;2.41542746421.31817387;4.07980118721.3181744.07980118743.8298515843.82985243.83

Suppress

Tcm Name

党参苍朮豨莶草

Tcm Name2

DANG SHEN豨莶 Siegesbeckia orientalis

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/豨莶 Siegesbeckia orientalis/structure/3D/Darutoside.mol2/TCM_database/16.化湿药(9-9)/苍朮/Structure/Stigmasterol 3-O-beta-D-glucopyranoside.mol2/TCM_database/2003_3d_all/7934.mol2

Reference

23454438

Num Hdonors

146

Tcm Name En

Atractylodes lanceaPilose Asiabell Siegesbeckia herb

Level1 Name

15.祛风湿药(23-26)16.化湿药(9-9)

Level2 Name

2.祛风湿清热药(5-8)

Num H Donors

Drug Likeness

0.2520.2810.457

Num Hacceptors

168

Level1 Name En

dampness-resolving medicinalwind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and heat clearing medicinal

Isomeric Smiles

CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)CCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)CCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)CC[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O

Molecule Weight

412.77484.7560.9574.93

Num H Acceptors

Canonical Smiles

CC1(C2CCC3=CC(CCC3C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)(C)C(CO)O)CCCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)CCCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C

Herb Alias Names

59219-65-7UNII-EG8ODI0780EG8ODI0780(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolDARUTIGENOL 3-.BETA.-D-GLUCOSIDE.BETA.-D-GLUCOPYRANOSIDE, 7-((1R)-1,2-DIHYDROXYETHYL)-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,1,4A,7-TETRAMETHYL-2-PHENANTHRENYL, (2R,4AS,4BR,7S,10AS)-beta-D-Glucopyranoside, 7-(1,2-dihydroxyethyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethyl-2-phenanthrenyl(2R,3R,4S,5S,6R)-2-(((2R,4aS,4bR,7S,10aS)-7-((1R)-1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-((2R)-2-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Weight

484.300560.410574.420

Molecular Volume

342432

Molecular Weight

485574.83574.83 g/mol575

Molecule Formula

C35H58O6

Molecular Formula

C26H44O8C34H56O6C35H58O6

Molecular Formula

C26H44O8C35H58O6

Molecular Formula

C26H44O8C29H48OC35H58O6

Num Rotatable Bonds

Link Ingredient Id

6149.0

Num Rotatable Bonds

Molecular Polar Surface Area

14099

Fda Maximum Daily Dose (Fdamdd)

0.1060.1370.7630.7870.9390.9550.958

Quantitative Estimate Of Drug Likeness（Qed）

0.2520.2810.318