IngredientID 1308
26-o-(3'-isopentanoyl)-beta-d-glucopyranosyl-5alpha-furost-20(22)-ene-3beta,26-diol
C38H62O9
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
- 1308
- Core Entity Id
- 4646
- Source Entity Count
- 1
- Preferred Name
- 26-o-(3'-isopentanoyl)-beta-d-glucopyranosyl-5alpha-furost-20(22)-ene-3beta,26-diol
- Name En
- Pubchem Id
- 21574481
- Smiles Canonical
- CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)O)C)C)CCC(C)COC6C(C(C(C(O6)CO)O)OC(=O)CC(C)C)O
- Molecular Formula
- C38H62O9
- Molecular Weight
- 662.9050
- Inchikey
- RVPVXPRFEDWZHO-OFIBMOBCSA-N
- Inchi
- InChI=1S/C38H62O9/c1-20(2)15-31(41)47-35-33(42)30(18-39)46-36(34(35)43)44-19-21(3)7-10-28-22(4)32-29(45-28)17-27-25-9-8-23-16-24(40)11-13-37(23,5)26(25)12-14-38(27,32)6/h20-21,23-27,29-30,32-36,39-40,42-43H,7-19H2,1-6H3/t21?,23-,24-,25+,26-,27-,29-,30+,32-,33+,34+,35-,36+,37-,38-/m0/s1
- Isomeric Smiles
- CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)CCC(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)CC(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1187
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
26-o-(3'-isopentanoyl)-beta-d-glucopyranosyl-5alpha-furost-20(22)-ene-3beta,26-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26-o-(3'-isopentanoyl)-beta-d-glucopyranosyl-5alpha-furost-20(22)-ene-3beta,26-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004961
Tcmid
11580
Pub Chem
21574481
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H62O9/c1-20(2)15-31(41)47-35-33(42)30(18-39)46-36(34(35)43)44-19-21(3)7-10-28-22(4)32-29(45-28)17-27-25-9-8-23-16-24(40)11-13-37(23,5)26(25)12-14-38(27,32)6/h20-21,23-27,29-30,32-36,39-40,42-43H,7-19H2,1-6H3/t21?,23-,24-,25+,26-,27-,29-,30+,32-,33+,34+,35-,36+,37-,38-/m0/s1
Mol Wt
662.9050000000003
Mol Log P
5.118700000000008
In Ch Ikey
RVPVXPRFEDWZHO-OFIBMOBCSA-N
Num Hdonors
4
Drug Likeness
0.235
Num Hacceptors
9
Isomeric Smiles
CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)CCC(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)CC(C)C)O
Canonical Smiles
CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)O)C)C)CCC(C)COC6C(C(C(C(O6)CO)O)OC(=O)CC(C)C)O
Molecular Formula
C38H62O9
Num Rotatable Bonds
10