ITCMDBv1
IngredientID 1311

26-o-beta-d-glucopyranosyl(25r)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside

C45H74O20

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1311
Core Entity Id
4649
Source Entity Count
1
Preferred Name
26-o-beta-d-glucopyranosyl(25r)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside
Name En
Pubchem Id
101837082
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H] )O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])C2([H])[H])O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@]1([H])O[C@ @]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7
Molecular Formula
C45H74O20
Molecular Weight
935.0670
Inchikey
QRZZBHHRPYNGFQ-AXMQXNFWSA-N
Inchi
InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h18-28,30-42,46-48,50-58H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45?/m1/s1
Isomeric Smiles
C[C@H]1[C@H]2C(C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CCC5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.6002
Num H Donors
12
Num H Acceptors
20
Num Rotatable Bonds
13
Drug Likeness
0.0840
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
26-O-beta-D-Glucopyranosyl(25R)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
26-O-beta-D-Glucopyranosyl(25R)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
26-o-beta-d-glucopyranosyl(25r)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-o-beta-d-glucopyranos-yl-(1→2)-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26-o-beta-d-glucopyranosyl(25r)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-o-beta-d-glucopyranos-yl-(1→2)-beta-d-galactopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
26-o-beta-d-glucopyranosyl(25r)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside;26-o-β-d-glucopyranosyl(25r)-5α-furostane-12-one-3β,22α,26-triol-3-o-β-d-glucopyranos-yl-(1→2)-β-d-galactopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1005340-21-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1005340-21-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0906322
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0906322
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52854
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52854
Role
alias
Source
HERB_v2
Preferred
No
Name
Elephanoside D
Role
alias
Source
HERB_v2
Preferred
No
Name
Elephanoside D
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89165
Role
alias
Source
HERB_v2
Preferred
No
Name
G89165
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12424
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12424
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

26-o-beta-d-glucopyranosyl(25r)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-o-beta-d-glucopyranos-yl-(1→2)-beta-d-galactopyranoside26-o-beta-d-glucopyranosyl(25r)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside;26-o-β-d-glucopyranosyl(25r)-5α-furostane-12-one-3β,22α,26-triol-3-o-β-d-glucopyranos-yl-(1→2)-β-d-galactopyranoside(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one1005340-21-5CS-0906322DA-52854Elephanoside DG89165HY-N12424

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004964HBIN004965
Tcmid
256918632
Pub Chem
10183708224774881
Tcmbank
TCMBANKIN024735TCMBANKIN060348
Etcm Ingredient
26-O--beta-D-Glucopyranosyl(25R)-5-alpha-furostane-12-one-3-beta,22-alpha,26-triol-3-O--beta-D-glucopyranosyl-(1->2)--beta-D-galactopyranoside26-O-beta-D-Glucopyranosyl(25R)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside
Itcmdb Generated
ITX-INGREDIENT-0AB7296B408CITX-INGREDIENT-1B73F60048CDITX-INGREDIENT-7CA675BDB3BB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h18-28,30-42,46-48,50-58H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45?/m1/s1InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h18-28,30-42,46-48,50-58H,5-17H2,1-4H3/t18?,19-,20?,21-,22+,23-,24-,25?,26+,27+,28+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44+,45?/m0/s1
Mol Wt
935.0670000000003
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H] )O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])C2([H])[H])O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@]1([H])O[C@ @]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Mol Log P
-2.600199999999985
In Ch Ikey
QRZZBHHRPYNGFQ-AXMQXNFWSA-NQRZZBHHRPYNGFQ-HLFMIXSRSA-N
Tcm Name
刺蒺藜
Tcm Name2
CI JI LI
Mol2 Path
/TCM_database/2003_3d_all/3428.mol2
Reference
688
Num Hdonors
12
Tcm Name En
Puncturevine Caltrap
Drug Likeness
0.084
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@H]2C(C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CCC5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Molecular Weight
932.500934.480
Molecular Formula
C45H74O20C46H76O19
Molecular Formula
C45H74O20C46H76O19
Molecular Formula
C45H74O20
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.0160.021
Quantitative Estimate Of Drug Likeness（Qed）
0.0820.087