Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52949
- Core Entity Id
- 95960
- Source Entity Count
- 1
- Preferred Name
- (22e)-25,26,27-trinor-3β-hydroxycycloart-22-en-24-al
- Name En
- Pubchem Id
- 85283562
- Smiles Canonical
- CC(C=CC=O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
- Molecular Formula
- C26H40O2
- Molecular Weight
- 384.3000
- Inchikey
- QZKKZSSKSNFSOQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H42O2/c1-18(7-6-16-28)19-10-12-25(5)21-9-8-20-23(2,3)22(29)11-13-26(20)17-27(21,26)15-14-24(19,25)4/h6-7,16,18-22,29H,8-15,17H2,1-5H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.0000
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 37.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(22E)-25,26,27-Trinor-3β-hydroxycycloart-22-en-24-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(22e)-25,26,27-trinor-3β-hydroxycycloart-22-en-24-al
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN049296
Etcm Ingredient
(22E)-25,26,27-Trinor-3β-hydroxycycloart-22-en-24-al
Itcmdb Generated
ITX-INGREDIENT-F9E946DB1B82
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC(C=CC=O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Mol2 Path
/TCM_database/2007_3d_all/21982.mol2
Reference
3524
Molecular Weight
384.300
Molecular Formula
C26H40O2
Molecular Formula
C27H42O2
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.494