ITCMDBv1
IngredientID 40091

20,23-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl)oxy]lupan-28-oicacid 28-o-alpha-l-rhamnopyranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosylester

C59H98O27

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Relationship Network

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

Scalar fields from the final ingredient record.

Ingredient Id
40091
Core Entity Id
80036
Source Entity Count
1
Preferred Name
20,23-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl)oxy]lupan-28-oicacid 28-o-alpha-l-rhamnopyranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosylester
Name En
Pubchem Id
11829266
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(C)(C)O)O)O)O)CO)O)O)O
Molecular Formula
C59H98O27
Molecular Weight
1239.4060
Inchikey
JJDRKUGCWIAGCT-NNXAVZJTSA-N
Inchi
InChI=1S/C59H98O27/c1-23-34(63)38(67)42(71)49(79-23)84-46-28(19-60)81-48(45(74)41(46)70)78-21-29-37(66)40(69)44(73)51(82-29)86-53(75)59-16-11-25(54(3,4)76)33(59)26-9-10-31-55(5)14-13-32(56(6,22-61)30(55)12-15-58(31,8)57(26,7)17-18-59)83-52-47(36(65)27(62)20-77-52)85-50-43(72)39(68)35(64)24(2)80-50/h23-52,60-74,76H,9-22H2,1-8H3/t23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(C)(C)O)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-3.4937
Num H Donors
16
Num H Acceptors
27
Num Rotatable Bonds
14
Drug Likeness
0.0590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
20,23-Dihydroxy-3-beta-[(O--alpha-L-rhamnopyranosyl-(1->2)--alpha-L-arabi-nopyranosyl)oxy]lupan-28-oic acid 28-O--alpha-L-rhamnopyranosyl-(1->4)-O--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranosyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20,23-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl)oxy]lupan-28-oicacid 28-o-alpha-l-rhamnopyranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosylester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20,23-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl)oxy]lupan-28-oicacid 28-o-alpha-l-rhamnopyranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosylester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL448809
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448809
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

20,23-Dihydroxy-3-beta-[(O--alpha-L-rhamnopyranosyl-(1->2)--alpha-L-arabi-nopyranosyl)oxy]lupan-28-oic acid 28-O--alpha-L-rhamnopyranosyl-(1->4)-O--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranosyl esterCHEMBL448809

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003377
Npass
NPC215916
Tcmid
6105
Sym Map
SMIT15129
Pub Chem
11829266
Etcm Ingredient
20,23-Dihydroxy-3-beta-[(O--alpha-L-rhamnopyranosyl-(1->2)--alpha-L-arabi-nopyranosyl)oxy]lupan-28-oic acid 28-O--alpha-L-rhamnopyranosyl-(1->4)-O--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranosyl ester
Itcmdb Generated
ITX-INGREDIENT-D602F743AC21

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C59H98O27/c1-23-34(63)38(67)42(71)49(79-23)84-46-28(19-60)81-48(45(74)41(46)70)78-21-29-37(66)40(69)44(73)51(82-29)86-53(75)59-16-11-25(54(3,4)76)33(59)26-9-10-31-55(5)14-13-32(56(6,22-61)30(55)12-15-58(31,8)57(26,7)17-18-59)83-52-47(36(65)27(62)20-77-52)85-50-43(72)39(68)35(64)24(2)80-50/h23-52,60-74,76H,9-22H2,1-8H3/t23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
Mol Wt
1239.406
Mol Log P
-3.493699999999992
In Ch Ikey
JJDRKUGCWIAGCT-NNXAVZJTSA-N
Num Hdonors
16
Drug Likeness
0.059
Num Hacceptors
27
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(C)(C)O)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(C)(C)O)O)O)O)CO)O)O)O
Herb Alias Names
CHEMBL448809
Molecular Weight
1224.610
Molecular Formula
C58H96O27
Molecular Formula
C59H98O27
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.058