IngredientID 38693
15beta,16beta-isopropylidenedioxy-5alpha-cholest-3beta,4beta,6alpha,7alpha,8beta,26-hexaol
C30H52O8
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38693
- Core Entity Id
- 67059
- Source Entity Count
- 1
- Preferred Name
- 15beta,16beta-isopropylidenedioxy-5alpha-cholest-3beta,4beta,6alpha,7alpha,8beta,26-hexaol
- Name En
- Pubchem Id
- 21778162
- Smiles Canonical
- CC(CCCC(C)C1C2C(C3C1(CCC4C3(C(C(C5C4(CCC(C5O)O)C)O)O)O)C)OC(O2)(C)C)CO
- Molecular Formula
- C30H52O8
- Molecular Weight
- 540.7380
- Inchikey
- PQRVPZFTCGLBGP-ZNFYVXKYSA-N
- Inchi
- InChI=1S/C30H52O8/c1-15(14-31)8-7-9-16(2)19-23-24(38-27(3,4)37-23)25-29(19,6)13-11-18-28(5)12-10-17(32)21(33)20(28)22(34)26(35)30(18,25)36/h15-26,31-36H,7-14H2,1-6H3/t15?,16-,17+,18?,19+,20-,21+,22-,23-,24-,25-,26-,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@H](CCCC(C)CO)[C@H]1[C@@H]2[C@H]([C@@H]3[C@@]1(CCC4[C@]3([C@@H]([C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)O)O)O)C)OC(O2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2082
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15beta,16beta-isopropylidenedioxy-5alpha-cholest-3beta,4beta,6alpha,7alpha,8beta,26-hexaol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15beta,16beta-isopropylidenedioxy-5alpha-cholest-3beta,4beta,6alpha,7alpha,8beta,26-hexaol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001626
Tcmid
11619
Pub Chem
21778162
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H52O8/c1-15(14-31)8-7-9-16(2)19-23-24(38-27(3,4)37-23)25-29(19,6)13-11-18-28(5)12-10-17(32)21(33)20(28)22(34)26(35)30(18,25)36/h15-26,31-36H,7-14H2,1-6H3/t15?,16-,17+,18?,19+,20-,21+,22-,23-,24-,25-,26-,28-,29-,30+/m1/s1
Mol Wt
540.7380000000003
Mol Log P
2.2082
In Ch Ikey
PQRVPZFTCGLBGP-ZNFYVXKYSA-N
Num Hdonors
6
Drug Likeness
0.301
Num Hacceptors
8
Isomeric Smiles
C[C@H](CCCC(C)CO)[C@H]1[C@@H]2[C@H]([C@@H]3[C@@]1(CCC4[C@]3([C@@H]([C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)O)O)O)C)OC(O2)(C)C
Canonical Smiles
CC(CCCC(C)C1C2C(C3C1(CCC4C3(C(C(C5C4(CCC(C5O)O)C)O)O)O)C)OC(O2)(C)C)CO
Molecular Formula
C30H52O8
Num Rotatable Bonds
6