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: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52032
- Core Entity Id
- 95043
- Source Entity Count
- 1
- Preferred Name
- 3β,5α,9α,14β-tetrahydroxy-(22e)-ergosta-7,22-dien-6-one
- Name En
- Pubchem Id
- 85191405
- Smiles Canonical
- CC(C)C(C)C=CC(C)C1CCC2(O)C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C
- Molecular Formula
- C28H44O5
- Molecular Weight
- 460.3200
- Inchikey
- RLODFSODJNFIMP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 98.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3β,5α,9α,14β-Tetrahydroxy-(22E)-ergosta-7,22-dien-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3β,5α,9α,14β-tetrahydroxy-(22e)-ergosta-7,22-dien-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN042798
Etcm Ingredient
3β,5α,9α,14β-Tetrahydroxy-(22E)-ergosta-7,22-dien-6-one
Itcmdb Generated
ITX-INGREDIENT-DF57E9878E15
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC(C)C(C)C=CC(C)C1CCC2(C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C)O
Mol2 Path
/TCM_database/2007_3d_all/21106.mol2
Reference
3526
Molecular Weight
460.320
Molecular Formula
C28H44O5
Molecular Formula
C28H44O5
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.477