IngredientID 6787
5alpha,9alpha-epidioxy-(22e)-ergosta-7,22-diene-3beta,6alpha-diol
C28H44O4
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
- 6787
- Core Entity Id
- 10723
- Source Entity Count
- 1
- Preferred Name
- 5alpha,9alpha-epidioxy-(22e)-ergosta-7,22-diene-3beta,6alpha-diol
- Name En
- Pubchem Id
- 92043351
- Smiles Canonical
- CC(C)C(C)C=CC(C)C1(CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C)O
- Molecular Formula
- C28H44O4
- Molecular Weight
- 444.6560
- Inchikey
- LXIJTUMNXIROPP-KJQOCTNPSA-N
- Inchi
- InChI=1S/C28H44O4/c1-18(2)19(3)7-8-20(4)28(30)14-11-23-25(28,6)13-10-22-24(5)12-9-21(29)17-26(24)15-16-27(22,23)32-31-26/h7-8,15-16,18-23,29-30H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25-,26+,27+,28-/m0/s1
- Isomeric Smiles
- C[C@@H](/C=C/[C@@H](C)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C)O)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5885
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5alpha,9alpha-epidioxy-(22e)-ergosta-7,22-diene-3beta,6alpha-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha,9alpha-epidioxy-(22e)-ergosta-7,22-diene-3beta,6alpha-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011399
Tcmid
68986899
Pub Chem
92043351
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H44O4/c1-18(2)19(3)7-8-20(4)28(30)14-11-23-25(28,6)13-10-22-24(5)12-9-21(29)17-26(24)15-16-27(22,23)32-31-26/h7-8,15-16,18-23,29-30H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25-,26+,27+,28-/m0/s1
Mol Wt
444.6560000000003
Mol Log P
5.588500000000008
In Ch Ikey
LXIJTUMNXIROPP-KJQOCTNPSA-N
Num Hdonors
2
Drug Likeness
0.438
Num Hacceptors
4
Isomeric Smiles
C[C@@H](/C=C/[C@@H](C)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C)O)C(C)C
Canonical Smiles
CC(C)C(C)C=CC(C)C1(CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C)O
Molecular Formula
C28H44O4
Num Rotatable Bonds
4