IngredientID 917
(24r)-stigmastan-3beta,5alpha,6beta-triol3-o-beta-d-glucopyranoside
C29H52O3
Relationship Network
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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 917
- Core Entity Id
- 4213
- Source Entity Count
- 1
- Preferred Name
- (24r)-stigmastan-3beta,5alpha,6beta-triol3-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 124488619
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C(C)C
- Molecular Formula
- C29H52O3
- Molecular Weight
- 448.7320
- Inchikey
- VGSSUFQMXBFFTM-UCUPHCFPSA-N
- Inchi
- InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1
- Isomeric Smiles
- CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.1904
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(24r)-stigmastan-3beta,5alpha,6beta-triol3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(24r)-stigmastan-3beta,5alpha,6beta-triol3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004515
Npass
NPC311743
Tcmid
203402183241877
Pub Chem
124488619
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1
Mol Wt
448.7320000000003
Mol Log P
6.190400000000009
In Ch Ikey
VGSSUFQMXBFFTM-UCUPHCFPSA-N
Num Hdonors
3
Drug Likeness
0.454
Num Hacceptors
3
Isomeric Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)C(C)C
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C(C)C
Molecular Formula
C29H52O3
Num Rotatable Bonds
6