IngredientID 1497
2alpha,3alpha,24-trihydroxyurs-12-en-28-oicacid-28-o-beta-d-glucopyranosyl ester
C36H58O10
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
- 1497
- Core Entity Id
- 4854
- Source Entity Count
- 1
- Preferred Name
- 2alpha,3alpha,24-trihydroxyurs-12-en-28-oicacid-28-o-beta-d-glucopyranosyl ester
- Name En
- Pubchem Id
- 101269142
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C36H58O10
- Molecular Weight
- 650.8500
- Inchikey
- OEGYWKLSOORPGU-SPTVBHNHSA-N
- Inchi
- InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29-,30+,32+,33-,34-,35-,36+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2912
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,3alpha,24-trihydroxyurs-12-en-28-oicacid-28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3alpha,24-trihydroxyurs-12-en-28-oicacid-28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005177
Npass
NPC17361
Tcmid
21849
Pub Chem
101269142
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29-,30+,32+,33-,34-,35-,36+/m1/s1
Mol Wt
650.8500000000005
Mol Log P
2.291200000000002
In Ch Ikey
OEGYWKLSOORPGU-SPTVBHNHSA-N
Num Hdonors
7
Drug Likeness
0.177
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula
C36H58O10
Num Rotatable Bonds
4