IngredientID 6788
5alpha,9alpha-epidioxy-8alpha,14alpha-epoxy-(22e)-ergosta-6,22-dien-3beta-ol
C28H42O4
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6788
- Core Entity Id
- 10724
- Source Entity Count
- 1
- Preferred Name
- 5alpha,9alpha-epidioxy-8alpha,14alpha-epoxy-(22e)-ergosta-6,22-dien-3beta-ol
- Name En
- Pubchem Id
- 54669896
- Smiles Canonical
- CC(C)C(C)C=CC(C)C1CCC23C1(CCC45C2(O3)C=CC6(C4(CCC(C6)O)C)OO5)C
- Molecular Formula
- C28H42O4
- Molecular Weight
- 442.6400
- Inchikey
- SPQDOUZJNYLTPG-SOPQFPBWSA-N
- Inchi
- InChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/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(C)C)[C@H]1CC[C@@]23[C@@]1(CC[C@@]45[C@@]2(O3)C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)OO5)C
- Cas Id
- Ob Score
- Mol Logp
- 5.7490
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5alpha,9alpha-epidioxy-8alpha,14alpha-epoxy-(22e)-ergosta-6,22-dien-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5alpha,9alpha-epidioxy-8alpha,14alpha-epoxy-(22e)-ergosta-6,22-dien-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011401
Tcmid
6897
Pub Chem
54669896
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
Mol Wt
442.6400000000002
Mol Log P
5.749000000000007
In Ch Ikey
SPQDOUZJNYLTPG-SOPQFPBWSA-N
Num Hdonors
1
Drug Likeness
0.342
Num Hacceptors
4
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]23[C@@]1(CC[C@@]45[C@@]2(O3)C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)OO5)C
Canonical Smiles
CC(C)C(C)C=CC(C)C1CCC23C1(CCC45C2(O3)C=CC6(C4(CCC(C6)O)C)OO5)C
Molecular Formula
C28H42O4
Num Rotatable Bonds
4