ITCMDBv1
IngredientID 88

21-o-beta-d-glucopyranosyl-3beta,21alpha,30-trihydroxy-olean-13(18)-en-24-oicacid

C36H58O10

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
88
Core Entity Id
925
Source Entity Count
1
Preferred Name
21-o-beta-d-glucopyranosyl-3beta,21alpha,30-trihydroxy-olean-13(18)-en-24-oicacid
Name En
Pubchem Id
10919377
Smiles Canonical
CC12CCC3(C(=C1CC(C(C2)OC4C(C(C(C(O4)CO)O)O)O)(C)CO)CCC5C3(CCC6C5(CCC(C6(C)C(=O)O)O)C)C)C
Molecular Formula
C36H58O10
Molecular Weight
650.8500
Inchikey
JRUMWYZLACCEFR-VTEWPLKISA-N
Inchi
InChI=1S/C36H58O10/c1-31-13-14-34(4)19(7-8-22-33(3)11-10-24(39)36(6,30(43)44)23(33)9-12-35(22,34)5)20(31)15-32(2,18-38)25(16-31)46-29-28(42)27(41)26(40)21(17-37)45-29/h21-29,37-42H,7-18H2,1-6H3,(H,43,44)/t21-,22-,23-,24+,25-,26-,27+,28-,29+,31+,32+,33-,34-,35-,36-/m1/s1
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=C1C[C@@]([C@@H](C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)CO)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)C(=O)O)O)C)C)C
Cas Id
Ob Score
Mol Logp
3.1451
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
21-O--beta-D-Glucopyranosyl-3-beta,21-alpha,30-trihydroxyolean-13(18)-en-24-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21-o-beta-d-glucopyranosyl-3beta,21alpha,30-trihydroxy-olean-13(18)-en-24-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21-o-beta-d-glucopyranosyl-3beta,21alpha,30-trihydroxy-olean-13(18)-en-24-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

21-O--beta-D-Glucopyranosyl-3-beta,21-alpha,30-trihydroxyolean-13(18)-en-24-oic acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003588
Tcmid
8744
Pub Chem
10919377
Etcm Ingredient
21-O--beta-D-Glucopyranosyl-3-beta,21-alpha,30-trihydroxyolean-13(18)-en-24-oic acid
Itcmdb Generated
ITX-INGREDIENT-C4FAED120B90

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H58O10/c1-31-13-14-34(4)19(7-8-22-33(3)11-10-24(39)36(6,30(43)44)23(33)9-12-35(22,34)5)20(31)15-32(2,18-38)25(16-31)46-29-28(42)27(41)26(40)21(17-37)45-29/h21-29,37-42H,7-18H2,1-6H3,(H,43,44)/t21-,22-,23-,24+,25-,26-,27+,28-,29+,31+,32+,33-,34-,35-,36-/m1/s1
Mol Wt
650.8500000000004
Mol Log P
3.1451
In Ch Ikey
JRUMWYZLACCEFR-VTEWPLKISA-N
Num Hdonors
7
Drug Likeness
0.219
Num Hacceptors
9
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=C1C[C@@]([C@@H](C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)CO)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)C(=O)O)O)C)C)C
Canonical Smiles
CC12CCC3(C(=C1CC(C(C2)OC4C(C(C(C(O4)CO)O)O)O)(C)CO)CCC5C3(CCC6C5(CCC(C6(C)C(=O)O)O)C)C)C
Molecular Weight
650.400
Molecular Formula
C36H58O10
Molecular Formula
C36H58O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.219