ITCMDBv1
IngredientID 4094

3beta-d-o-(alpha-l-arabinopyranosyl)-lup-20(29)-ene-28-o-beta-d-glucopyranosyl ester

C41H66O12

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4094
Core Entity Id
7737
Source Entity Count
1
Preferred Name
3beta-d-o-(alpha-l-arabinopyranosyl)-lup-20(29)-ene-28-o-beta-d-glucopyranosyl ester
Name En
Pubchem Id
25208796
Smiles Canonical
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula
C41H66O12
Molecular Weight
750.9670
Inchikey
GTTLGHQFSHVFQY-SEFGHDMXSA-N
Inchi
InChI=1S/C41H66O12/c1-20(2)21-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(21)41)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h21-35,42-48H,1,8-19H2,2-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-,35-,38-,39+,40+,41-/m0/s1
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
Ob Score
Mol Logp
2.8113
Num H Donors
7
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.1190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3beta-d-o-(alpha-l-arabinopyranosyl)-lup-20(29)-ene-28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-d-o-(alpha-l-arabinopyranosyl)-lup-20(29)-ene-28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL503523
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503523
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL503523

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008207
Tcmid
1575
Pub Chem
25208796

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H66O12/c1-20(2)21-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(21)41)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h21-35,42-48H,1,8-19H2,2-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-,35-,38-,39+,40+,41-/m0/s1
Mol Wt
750.9670000000006
Mol Log P
2.811300000000003
In Ch Ikey
GTTLGHQFSHVFQY-SEFGHDMXSA-N
Num Hdonors
7
Drug Likeness
0.119
Num Hacceptors
12
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
CHEMBL503523
Molecular Formula
C41H66O12
Num Rotatable Bonds
6