IngredientID 25383

Madecassoside

C48H78O20

Relationship Network

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

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Trial: 1Herb: 4Ingredient: 1Reference: 3Target: 12Links: 20

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25383
Core Entity Id: 31407
Source Entity Count: 1
Preferred Name: Madecassoside
Name En
Pubchem Id: 122173176
Smiles Canonical: CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
Molecular Formula: C48H78O20
Molecular Weight: 975.1320
Inchikey: BNMGUJRJUUDLHW-CIZDPPTDSA-N
Inchi: InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O
Cas Id
Ob Score: 3.0290
Mol Logp: -2.0620
Num H Donors: 13
Num H Acceptors: 20
Num Rotatable Bonds: 9
Drug Likeness: 0.0870
Polar Surface Area: 345.0000
Molecular Volume: 662.0000
Alogp: -1.0000

Names

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

Name

Asiaticoside A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Madecassoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

ASIATICOSIDE A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Asiaticoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Asiaticoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Asiaticoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Asiaticoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Madecassoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Madecassoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Madecassoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Madecassoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

madecassoside

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

34540-22-2

Role

alias

Source

SymMap_v2

Preferred

Name

34540-22-2

Role

alias

Source

TCMBank

Preferred

Name

34540-22-2

Role

alias

Source

itcmdb_public

Preferred

Name

34540-22-2

Role

alias

Source

HERB_v2

Preferred

Name

540M222

Role

alias

Source

TCMBank

Preferred

Name

540M222

Role

alias

Source

SymMap_v2

Preferred

Name

6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

AC-6056

Role

alias

Source

TCMBank

Preferred

Name

AC-6056

Role

alias

Source

itcmdb_public

Preferred

Name

AC-6056

Role

alias

Source

SymMap_v2

Preferred

Name

AC-6056

Role

alias

Source

HERB_v2

Preferred

Name

AKOS008901372

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS008901372

Role

alias

Source

TCMBank

Preferred

Name

AKOS008901372

Role

alias

Source

HERB_v2

Preferred

Name

AKOS008901372

Role

alias

Source

SymMap_v2

Preferred

Name

AS-15335

Role

alias

Source

itcmdb_public

Preferred

Name

AS-15335

Role

alias

Source

HERB_v2

Preferred

Name

AS-15335

Role

alias

Source

TCMBank

Preferred

Name

AS-15335

Role

alias

Source

SymMap_v2

Preferred

Name

ASIATICOSIDE A

Role

alias

Source

SymMap_v2

Preferred

Name

ASIATICOSIDE A

Role

alias

Source

HERB_v2

Preferred

Name

ASIATICOSIDE A

Role

alias

Source

TCMBank

Preferred

Name

ASIATICOSIDE A

Role

alias

Source

itcmdb_public

Preferred

Name

Ambap34540-22-2

Role

alias

Source

TCMBank

Preferred

Name

Ambap34540-22-2

Role

alias

Source

SymMap_v2

Preferred

Name

BC202516

Role

alias

Source

SymMap_v2

Preferred

Name

BC202516

Role

alias

Source

TCMBank

Preferred

Name

BG01195995

Role

alias

Source

SymMap_v2

Preferred

Name

BG01195995

Role

alias

Source

TCMBank

Preferred

Name

BG01794331

Role

alias

Source

SymMap_v2

Preferred

Name

BG01794331

Role

alias

Source

TCMBank

Preferred

Name

BNMGUJRJUUDLHW-CIZDPPTDSA-N

Role

alias

Source

HERB_v2

Preferred

Name

BNMGUJRJUUDLHW-CIZDPPTDSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

BNMGUJRJUUDLHW-CIZDPPTDSA-N

Role

alias

Source

TCMBank

Preferred

Name

BNMGUJRJUUDLHW-CIZDPPTDSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

C-23590

Role

alias

Source

SymMap_v2

Preferred

Name

C-23590

Role

alias

Source

TCMBank

Preferred

Name

C48H78O20

Role

alias

Source

SymMap_v2

Preferred

Name

C48H78O20

Role

alias

Source

TCMBank

Preferred

Name

CCG-270599

Role

alias

Source

itcmdb_public

Preferred

Name

CCG-270599

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66651

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66651

Role

alias

Source

HERB_v2

Preferred

Name

CQ2F5O6YIY

Role

alias

Source

itcmdb_public

Preferred

Name

CQ2F5O6YIY

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 252-076-1

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 252-076-1

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00017380

Role

alias

Source

TCMBank

Preferred

Name

MFCD00017380

Role

alias

Source

SymMap_v2

Preferred

Name

MFCD03411893

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD03411893

Role

alias

Source

HERB_v2

Preferred

Name

Madecassoside

Role

alias

Source

SymMap_v2

Preferred

Name

Madecassoside

Role

alias

Source

HERB_v2

Preferred

Name

Madecassoside

Role

alias

Source

TCMBank

Preferred

Name

Madecassoside

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-005-933-039

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-005-933-039

Role

alias

Source

TCMBank

Preferred

Name

O-6-Deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl(2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate

Role

alias

Source

HERB_v2

Preferred

Name

O-6-Deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl(2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate

Role

alias

Source

itcmdb_public

Preferred

Name

O905

Role

alias

Source

SymMap_v2

Preferred

Name

O905

Role

alias

Source

TCMBank

Preferred

Name

Q-100419

Role

alias

Source

TCMBank

Preferred

Name

Q-100419

Role

alias

Source

SymMap_v2

Preferred

Name

Redermic

Role

alias

Source

SymMap_v2

Preferred

Name

Redermic

Role

alias

Source

HERB_v2

Preferred

Name

Redermic

Role

alias

Source

TCMBank

Preferred

Name

Redermic

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-CQ2F5O6YIY

Role

alias

Source

HERB_v2

Preferred

Name

UNII-CQ2F5O6YIY

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC238808796

Role

alias

Source

TCMBank

Preferred

Name

ZINC238808796

Role

alias

Source

SymMap_v2

Preferred

Name

s3843

Role

alias

Source

HERB_v2

Preferred

Name

s3843

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 A积雪草Centella asiatica34540-22-2540M2226-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranoseAC-6056AKOS008901372AS-15335Ambap34540-22-2BC202516BG01195995BG01794331BNMGUJRJUUDLHW-CIZDPPTDSA-NC-23590C48H78O20CCG-270599CHEBI:66651CQ2F5O6YIYEINECS 252-076-1MFCD00017380MFCD03411893MolPort-005-933-039O-6-Deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl(2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oateO905Q-100419RedermicUNII-CQ2F5O6YIYZINC238808796s38432.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

HBIN017062HBIN034162

Npass

NPC65871

Tcmid

1333132740

Tcmsp

MOL007302MOL007324

Sym Map

SMIT00688SMIT22440

Pub Chem

1221731761231266113180137314615866916182324825675453569197341576591885295

Tcmbank

TCMBANKIN007851TCMBANKIN036903

Drug Bank

DB15532

Etcm Ingredient

Asiaticoside AMadecassoside

Itcmdb Generated

ITX-INGREDIENT-A477D6AFBD93ITX-INGREDIENT-AAC95C98A448ITX-INGREDIENT-F90158E3279A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1

Mol Wt

975.1320000000009

Smiles

CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O[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])(C([H])([H])[H])[C@](C([H])([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

-2.06199999999999

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

BNMGUJRJUUDLHW-CIZDPPTDSA-NBNMGUJRJUUDLHW-HCZMHFOYSA-N

Ob Score

3.0293.029346843.029347

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/madecassoside.mol2

Reference

6, 4135, 5430, 5508

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

0.087

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Isomeric Smiles

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)OC[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O

Molecule Weight

991.26

Num H Acceptors

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O

Herb Alias Names

MadecassosideRedermicUNII-CQ2F5O6YIY34540-22-2CQ2F5O6YIYEINECS 252-076-1CHEBI:66651O-6-Deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl(2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose

Molecular Weight

974.510

Molecular Volume

662

Molecular Weight

975.1 g/mol991

Molecule Formula

C48H78O20

Molecular Formula

C48H78O20

Molecular Formula

C48H78O20C48H78O21

Molecular Formula

C48H78O20

Num Rotatable Bonds

Molecular Polar Surface Area

345

Fda Maximum Daily Dose (Fdamdd)

0.0030.023

Quantitative Estimate Of Drug Likeness（Qed）

0.087