ITCMDBv1
IngredientID 11947

Bacopaside v

C41H66O13

Back to Browse

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
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11947
Core Entity Id
16447
Source Entity Count
1
Preferred Name
Bacopaside v
Name En
Pubchem Id
101219808
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)CO)O)O)O)O)C)C)C
Molecular Formula
C41H66O13
Molecular Weight
766.9660
Inchikey
RJDSARTZFIBDAR-HYXREVLBSA-N
Inchi
InChI=1S/C41H66O13/c1-20(2)14-21-16-50-41-18-40(19-51-41)22(33(41)39(21,7)48)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)53-34-31(47)32(23(43)17-49-34)54-35-30(46)29(45)28(44)24(15-42)52-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41-/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)CO)O)O)O)O)C)C)C
Cas Id
Ob Score
Mol Logp
2.0000
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Bacopaside V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bacopaside V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bacopaside v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bacopaside v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA MA CHI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coastal Waterhyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-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-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-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-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3,5-dihydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0(1),(1)?.0(2),(1)(1).0?,(1)?.0(1)?,(2)?]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3,5-dihydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0(1),(1)?.0(2),(1)(1).0?,(1)?.0(1)?,(2)?]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
620592-16-7
Role
alias
Source
HERB_v2
Preferred
No
Name
620592-16-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515035
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515035
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032660
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032660
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-50925
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-50925
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88741
Role
alias
Source
HERB_v2
Preferred
No
Name
E88741
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4295
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4295
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

假马齿苋JIA MA CHI XIANCoastal Waterhyssop(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-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-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3,5-dihydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0(1),(1)?.0(2),(1)(1).0?,(1)?.0(1)?,(2)?]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol620592-16-7AKOS037515035CS-0032660DA-50925E88741HY-N4295

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017501
Npass
NPC304094
Tcmid
2093
Pub Chem
10121980811072737
Tcmbank
TCMBANKIN047250
Etcm Ingredient
Bacopaside V
Itcmdb Generated
ITX-INGREDIENT-162CADD7E2E8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H66O13/c1-20(2)14-21-16-50-41-18-40(19-51-41)22(33(41)39(21,7)48)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)53-34-31(47)32(23(43)17-49-34)54-35-30(46)29(45)28(44)24(15-42)52-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41-/m1/s1
Mol Wt
766.9660000000007
Mol Log P
2.000000000000002
In Ch Ikey
RJDSARTZFIBDAR-HYXREVLBSA-N
Tcm Name
假马齿苋
Tcm Name2
JIA MA CHI XIAN
Mol2 Path
/TCM_database/2007_3d_all/02093.mol2
Reference
4316
Num Hdonors
7
Tcm Name En
Coastal Waterhyssop
Drug Likeness
0.153
Num Hacceptors
13
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)CO)O)O)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)CO)O)O)O)O)C)C)C
Herb Alias Names
620592-16-7(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-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-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-((2S,3R,4S,5S)-3,5-dihydroxy-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-6-(hydroxymethyl)oxane-3,4,5-triolHY-N4295AKOS037515035DA-50925CS-0032660E88741(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3,5-dihydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0(1),(1)?.0(2),(1)(1).0?,(1)?.0(1)?,(2)?]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
766.450
Molecular Weight
767 g/mol
Molecular Formula
C41H66O13
Molecular Formula
C41H66O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.764
Quantitative Estimate Of Drug Likeness（Qed）
0.153