IngredientID 11606

Asiaticoside b

C48H78O20

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Herb: 2Ingredient: 1Target: 3Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11606
Core Entity Id: 16069
Source Entity Count: 1
Preferred Name: Asiaticoside b
Name En
Pubchem Id: 74962739
Smiles Canonical: [C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]([H])(O[C@@]([H])(C([H])([H])O [C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]3([H])OO[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C @]5([H])O[H])=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])[C@@]8([H])O[H])[C@]8([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C48H78O20
Molecular Weight: 975.1320
Inchikey: NNWMHSNRRWMMBI-PJISEHJASA-N
Inchi: InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(C[C@H]([C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)O)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score: 1.9017
Mol Logp: -1.9179
Num H Donors: 13
Num H Acceptors: 20
Num Rotatable Bonds: 9
Drug Likeness: 0.0880
Polar Surface Area: 345.0000
Molecular Volume: 659.0000
Alogp: -1.0000

Names

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

Name

Asiaticoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Asiaticoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Asiaticoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Asiaticoside-B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

asiaticoside-B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

积雪草

Role

TCM_name

Source

TCMBank

Preferred

Name

Centella asiatica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

125265-68-1

Role

alias

Source

HERB_v2

Preferred

Name

125265-68-1

Role

alias

Source

itcmdb_public

Preferred

Name

17E01H280E

Role

alias

Source

HERB_v2

Preferred

Name

17E01H280E

Role

alias

Source

itcmdb_public

Preferred

Name

ASIATICOSIDE B (CONSTITUENT OF CENTELLA ASIATICA) [DSC]

Role

alias

Source

itcmdb_public

Preferred

Name

ASIATICOSIDE B (CONSTITUENT OF CENTELLA ASIATICA) [DSC]

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:187486

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:187486

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101317354

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101317354

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-o-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha,6beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-o-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha,6beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Terminoloside

Role

alias

Source

HERB_v2

Preferred

Name

Terminoloside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-17E01H280E

Role

alias

Source

HERB_v2

Preferred

Name

UNII-17E01H280E

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Asiaticoside-B积雪草Centella asiatica125265-68-117E01H280EASIATICOSIDE B (CONSTITUENT OF CENTELLA ASIATICA) [DSC]CHEBI:187486DTXSID101317354Olean-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-o-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha,6beta)-TerminolosideUNII-17E01H280E2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017063

Tcmid

1855

Tcmsp

MOL007311

Sym Map

SMIT08773SMIT14393

Pub Chem

7496273991618002

Tcmbank

TCMBANKIN009590

Etcm Ingredient

Asiaticoside B

Itcmdb Generated

ITX-INGREDIENT-9D68576AC213ITX-INGREDIENT-AF148FC85E3E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1

Mol Wt

975.1320000000004

Smiles

[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]([H])(O[C@@]([H])(C([H])([H])O [C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]3([H])OO[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C @]5([H])O[H])=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])[C@@]8([H])O[H])[C@]8([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

-1.917899999999988

N Count

O Count

P Count

S Count

Version

In Ch Ikey

NNWMHSNRRWMMBI-PJISEHJASA-N

Ob Score

1.901664941

Suppress

Tcm Name

积雪草

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/积雪草/structure/asiaticoside-B.mol2

Num Hdonors

Tcm Name En

Centella asiatica

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Num H Donors

Drug Likeness

0.088

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(C[C@H]([C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)O)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

Molecule Weight

991.26

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CC(C(C(C8C(CC7(C6(CC5)C)C)O)(C)CO)O)O)C)(C)C)O)O)O)CO)O)O)O

Herb Alias Names

Terminoloside125265-68-1UNII-17E01H280E17E01H280EOlean-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-o-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha,6beta)-ASIATICOSIDE B (CONSTITUENT OF CENTELLA ASIATICA) [DSC]OLEAN-12-EN-28-OIC ACID, 2,3,6,23-TETRAHYDROXY-, O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER, (2.ALPHA.,3.BETA.,4.ALPHA.,6.BETA.)-CHEBI:187486DTXSID101317354

Molecular Weight

974.510

Molecular Volume

659

Molecular Weight

991

Molecular Formula

C48H78O20

Molecular Formula

C48H78O21

Molecular Formula

C48H78O20

Num Rotatable Bonds

Molecular Polar Surface Area

345

Fda Maximum Daily Dose (Fdamdd)

0.020

Quantitative Estimate Of Drug Likeness（Qed）

0.088