IngredientID 11941

Bacopaside i

C46H74O20S

Relationship Network

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

Click a node to open it in a new tab

Experiment: 1Herb: 1Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11941
Core Entity Id: 16440
Source Entity Count: 1
Preferred Name: Bacopaside i
Name En
Pubchem Id: 21599442
Smiles Canonical: CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C
Molecular Formula: C46H74O20S
Molecular Weight: 979.1450
Inchikey: SKFWOYHZBNAJGA-YAOMZRCFSA-N
Inchi: InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1
Isomeric Smiles: CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C
Cas Id
Ob Score
Mol Logp: 0.2904
Num H Donors: 9
Num H Acceptors: 19
Num Rotatable Bonds: 11
Drug Likeness: 0.0760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bacopaside I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bacopaside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bacopaside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bacopaside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

假马齿苋

Role

TCM_name

Source

TCMBank

Preferred

Name

JIA MA CHI XIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Coastal Waterhyssop

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-O-alpha-L-arabinofuranosyl-(1-2)-(6-O-sulphonyl-beta-D-glucopyranosyl-(1-3))-alpha-L-arabinopyranosyl pseudo-jujubogenin

Role

alias

Source

HERB_v2

Preferred

Name

3-O-alpha-L-arabinofuranosyl-(1-2)-(6-O-sulphonyl-beta-D-glucopyranosyl-(1-3))-alpha-L-arabinopyranosyl pseudo-jujubogenin

Role

alias

Source

itcmdb_public

Preferred

Name

36B8WUA361

Role

alias

Source

HERB_v2

Preferred

Name

36B8WUA361

Role

alias

Source

itcmdb_public

Preferred

Name

382148-47-2

Role

alias

Source

HERB_v2

Preferred

Name

382148-47-2

Role

alias

Source

itcmdb_public

Preferred

Name

BACOPASIDE I(SH)

Role

alias

Source

itcmdb_public

Preferred

Name

BACOPASIDE I(SH)

Role

alias

Source

HERB_v2

Preferred

Name

Bacopaside I (constituent of bacopa) [DSC]

Role

alias

Source

HERB_v2

Preferred

Name

Bacopaside I (constituent of bacopa) [DSC]

Role

alias

Source

itcmdb_public

Preferred

Name

Bacopaside I, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

Bacopaside I, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

Bacopaside centn

Role

alias

Source

itcmdb_public

Preferred

Name

Bacopaside centn

Role

alias

Source

HERB_v2

Preferred

Name

UNII-36B8WUA361

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-36B8WUA361

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

假马齿苋JIA MA CHI XIANCoastal Waterhyssop3-O-alpha-L-arabinofuranosyl-(1-2)-(6-O-sulphonyl-beta-D-glucopyranosyl-(1-3))-alpha-L-arabinopyranosyl pseudo-jujubogenin36B8WUA361382148-47-2BACOPASIDE I(SH)Bacopaside I (constituent of bacopa) [DSC]Bacopaside I, (-)-Bacopaside centnUNII-36B8WUA361[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017495

Npass

NPC295232

Tcmid

2087

Pub Chem

21599442

Tcmbank

TCMBANKIN042307

Etcm Ingredient

Bacopaside I

Itcmdb Generated

ITX-INGREDIENT-D8158B715AF4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1

Mol Wt

979.1450000000009

Mol Log P

0.2904000000000095

In Ch Ikey

SKFWOYHZBNAJGA-YAOMZRCFSA-N

Tcm Name

假马齿苋

Tcm Name2

JIA MA CHI XIAN

Mol2 Path

/TCM_database/2007_3d_all/02087.mol2

Reference

4316

Num Hdonors

Tcm Name En

Coastal Waterhyssop

Drug Likeness

0.076

Num Hacceptors

Isomeric Smiles

CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C

Canonical Smiles

CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C

Herb Alias Names

382148-47-2Bacopaside I, (-)-BACOPASIDE I(SH)UNII-36B8WUA36136B8WUA361Bacopaside I (constituent of bacopa) [DSC][(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate3-O-alpha-L-arabinofuranosyl-(1-2)-(6-O-sulphonyl-beta-D-glucopyranosyl-(1-3))-alpha-L-arabinopyranosyl pseudo-jujubogeninBacopaside centn

Molecular Weight

978.450

Molecular Weight

979.1 g/mol

Molecular Formula

C46H74O20S

Molecular Formula

C46H74O20S

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.932

Quantitative Estimate Of Drug Likeness（Qed）

0.081