IngredientID 10734

Andrographoside

C26H40O10

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Herb: 2Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10734
Core Entity Id: 15092
Source Entity Count: 1
Preferred Name: Andrographoside
Name En
Pubchem Id: 101652156
Smiles Canonical: CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula: C26H40O10
Molecular Weight: 512.5960
Inchikey: VUEPOIYXKZTLMD-ANZZXSATSA-N
Inchi: InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1
Isomeric Smiles: C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.2132
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.1590
Polar Surface Area: 166.0000
Molecular Volume: 344.0000
Alogp: 0.0000

Names

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

Name

Andrographoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Andrographiside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Andrographiside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Andrographiside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Andrographoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Andrographoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Andrographoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Andrographoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

andrographiside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

andrographiside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

穿心莲

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUAN XIN LIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Andrographis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-Decahydro-6-hydroxy-5-[(beta-D-glucopyranosyloxy)methyl]-5,8a-dimethyl-2-methylenenaphthalene-1-yl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone

Role

alias

Source

TCMBank

Preferred

Name

(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

(3E,4S)-3-[2-[(4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(3E,4S)-3-{2-[(1R,4AS,5R,6R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLIDENE-5-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYLIDENE}-4-HYDROXYOXOLAN-2-ONE

Role

alias

Source

TCMBank

Preferred

Name

2(3H)-Furanone, 3-(2-(5-((beta-D-glucopyranosyloxy)methyl)decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, 3-(2-(5-((beta-D-glucopyranosyloxy)methyl)decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

82209-76-5

Role

alias

Source

HERB_v2

Preferred

Name

82209-76-5

Role

alias

Source

itcmdb_public

Preferred

Name

82209-76-5

Role

alias

Source

TCMBank

Preferred

Name

9091AF

Role

alias

Source

TCMBank

Preferred

Name

AKOS032948431

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032948431

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761352

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761352

Role

alias

Source

HERB_v2

Preferred

Name

Andrographiside

Role

alias

Source

TCMBank

Preferred

Name

Andrographoside

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL519275

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL519275

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL519275

Role

alias

Source

HERB_v2

Preferred

Name

CS-0023446

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0023446

Role

alias

Source

HERB_v2

Preferred

Name

DA-61052

Role

alias

Source

itcmdb_public

Preferred

Name

DA-61052

Role

alias

Source

HERB_v2

Preferred

Name

FS-9247

Role

alias

Source

itcmdb_public

Preferred

Name

FS-9247

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2867

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2867

Role

alias

Source

itcmdb_public

Preferred

Name

MCULE-2506230438

Role

alias

Source

TCMBank

Preferred

Name

MolPort-005-944-954

Role

alias

Source

TCMBank

Preferred

Name

NCGC00385287-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00385287-01

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00385287-01_C26H40O10_2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-5-[(beta-D-glucopyranosyloxy)methyl]decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-

Role

alias

Source

TCMBank

Preferred

Name

NP-007511

Role

alias

Source

TCMBank

Preferred

Name

NS00097655

Role

alias

Source

HERB_v2

Preferred

Name

NS00097655

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC42878570

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Andrographiside穿心莲CHUAN XIN LIANCommon Andrographis(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-Decahydro-6-hydroxy-5-[(beta-D-glucopyranosyloxy)methyl]-5,8a-dimethyl-2-methylenenaphthalene-1-yl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one(3E,4S)-3-[2-[(4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one(3E,4S)-3-{2-[(1R,4AS,5R,6R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLIDENE-5-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYLIDENE}-4-HYDROXYOXOLAN-2-ONE2(3H)-Furanone, 3-(2-(5-((beta-D-glucopyranosyloxy)methyl)decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-82209-76-59091AFAKOS032948431AKOS040761352CHEMBL519275CS-0023446DA-61052FS-9247HY-N2867MCULE-2506230438MolPort-005-944-954NCGC00385287-01NCGC00385287-01_C26H40O10_2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-5-[(beta-D-glucopyranosyloxy)methyl]decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-NP-007511NS00097655ZINC42878570

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN016018HBIN016024

Tcmid

11582493130597

Sym Map

SMIT14286SMIT18731SMIT19090

Tcm Id

21545

Pub Chem

1016521561381138504128470445935836439612

Tcmbank

TCMBANKIN038194TCMBANKIN040859

Etcm Ingredient

andrographiside

Itcmdb Generated

ITX-INGREDIENT-5345C40455BA

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15?,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1

Mol Wt

512.5960000000002

Smiles

CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])\C([H])=C(/C(=O)OC3([H])[H])\[C@ ]3([H])O[H])C(=C([H])[H])C([H])([H])C4([H])[H])[C@@]24[H])[C@]([H])(O[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

-0.2131999999999986

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

VUEPOIYXKZTLMD-ANZZXSATSA-NVUEPOIYXKZTLMD-JXJPMOHRSA-N

Suppress

Tcm Name

穿心莲

Tcm Name2

CHUAN XIN LIAN

Mol2 Path

/TCM_database/2003_3d_all/432.mol2/TCM_database/2007_3d_all/01158.mol2

Reference

22, 660, 1521

Num Hdonors

Tcm Name En

Common Andrographis

Num H Donors

Drug Likeness

0.159

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Num H Acceptors

Canonical Smiles

CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O

Herb Alias Names

82209-76-5CHEMBL519275HY-N2867AKOS040761352FS-9247NCGC00385287-01CS-0023446NS00097655(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

Molecular Weight

512.260

Molecular Volume

344

Molecular Weight

512.6 g/mol

Molecule Formula

C26H40O10

Molecular Formula

C26H40O10

Molecular Formula

C26H40O10

Molecular Formula

C26H40O10

Num Rotatable Bonds

Molecular Polar Surface Area

166

Fda Maximum Daily Dose (Fdamdd)

0.149

Quantitative Estimate Of Drug Likeness（Qed）

0.204