Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7425
- Core Entity Id
- 11434
- Source Entity Count
- 1
- Preferred Name
- 6,9-epoxy-ergosta-7,22-dien-3-ol
- Name En
- Pubchem Id
- 129715745
- Smiles Canonical
- CC(C)C(C)C=CC(C)C1CCC2C1(CCC34C2=CC(O3)C5C4(CCC(C5)O)C)C
- Molecular Formula
- C28H44O2
- Molecular Weight
- 412.6580
- Inchikey
- XSBIAMRLXDVYMG-YOYPVQSNSA-N
- Inchi
- InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-16-25-24-15-20(29)11-12-27(24,6)28(23,30-25)14-13-26(21,22)5/h7-8,16-22,24-25,29H,9-15H2,1-6H3/t18-,19+,20?,21+,22-,24?,25?,26+,27-,28+/m0/s1
- Isomeric Smiles
- C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]34C2=CC(O3)C5[C@@]4(CCC(C5)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5420
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,9-Epoxy-ergosta-7,22-dien-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,9-epoxy-ergosta-7,22-dien-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,9-epoxy-ergosta-7,22-dien-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,9-epoxy-ergosta-7,22-dien-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012149
Tcmid
7092
Pub Chem
129715745139587755
Tcmbank
TCMBANKIN012174
Etcm Ingredient
6,9-Epoxy-ergosta-7,22-dien-3-ol
Itcmdb Generated
ITX-INGREDIENT-C4ABCA6F68E9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-16-25-24-15-20(29)11-12-27(24,6)28(23,30-25)14-13-26(21,22)5/h7-8,16-22,24-25,29H,9-15H2,1-6H3/t18-,19+,20?,21+,22-,24?,25?,26+,27-,28+/m0/s1
Mol Wt
412.6580000000002
Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCC34C2=CC(O3)C5C4(CCC(C5)O)C)C
Mol Log P
6.542000000000008
In Ch Ikey
XSBIAMRLXDVYMG-YOYPVQSNSA-N
Num Hdonors
1
Drug Likeness
0.531
Num Hacceptors
2
Isomeric Smiles
C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]34C2=CC(O3)C5[C@@]4(CCC(C5)O)C)C
Canonical Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCC34C2=CC(O3)C5C4(CCC(C5)O)C)C
Molecular Weight
412.330
Molecular Weight
412.6 g/mol
Molecular Formula
C28H44O2
Molecular Formula
C28H44O2
Molecular Formula
C28H44O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.531