ITCMDBv1
IngredientID 11942

Bacopaside iii

C41H66O16S

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11942
Core Entity Id
16441
Source Entity Count
1
Preferred Name
Bacopaside iii
Name En
Pubchem Id
15922618
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)O)C)C)C
Molecular Formula
C41H66O16S
Molecular Weight
847.0300
Inchikey
JZAZJIXVJNAOQD-HYXREVLBSA-N
Inchi
InChI=1S/C41H66O16S/c1-20(2)14-21-15-52-41-18-40(19-53-41)22(33(41)39(21,7)47)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)56-34-31(46)32(23(42)16-51-34)57-35-30(45)29(44)28(43)24(55-35)17-54-58(48,49)50/h14,21-35,42-47H,8-13,15-19H2,1-7H3,(H,48,49,50)/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)COS(=O)(=O)O)O)O)O)O)C)C)C
Cas Id
Ob Score
Mol Logp
1.8271
Num H Donors
7
Num H Acceptors
15
Num Rotatable Bonds
8
Drug Likeness
0.1050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Bacopaside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bacopaside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bacopaside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bacopaside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
478036-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
478036-60-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL503618
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL503618
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

478036-60-1SCHEMBL503618[(2R,3S,4S,5R,6S)-6-[(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017496
Npass
NPC68440
Tcmid
2088
Pub Chem
15922618
Tcmbank
TCMBANKIN045925
Etcm Ingredient
Bacopaside III
Itcmdb Generated
ITX-INGREDIENT-450559BBEA6E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H66O16S/c1-20(2)14-21-15-52-41-18-40(19-53-41)22(33(41)39(21,7)47)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)56-34-31(46)32(23(42)16-51-34)57-35-30(45)29(44)28(43)24(55-35)17-54-58(48,49)50/h14,21-35,42-47H,8-13,15-19H2,1-7H3,(H,48,49,50)/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41-/m1/s1
Mol Wt
847.0300000000008
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)O)C)C)C
Mol Log P
1.827100000000004
In Ch Ikey
JZAZJIXVJNAOQD-HYXREVLBSA-N
Mol2 Path
/TCM_database/2007_3d_all/02088.mol2
Reference
4664
Num Hdonors
7
Drug Likeness
0.105
Num Hacceptors
15
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)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)O)C)C)C
Herb Alias Names
[(2R,3S,4S,5R,6S)-6-[(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate((2R,3S,4S,5R,6S)-6-((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-3,4,5-trihydroxyoxan-2-yl)methyl hydrogen sulfateSCHEMBL503618478036-60-1
Molecular Weight
845.400
Molecular Weight
847 g/mol
Molecular Formula
C41H65O16S-
Molecular Formula
C41H66O16S
Molecular Formula
C41H66O16S
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.105