Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 219
- Core Entity Id
- 2186
- Source Entity Count
- 1
- Preferred Name
- (22e)-25,26,27-trinor-3beta-hydroxycycloart-22-en-24-al
- Name En
- Pubchem Id
- 101718403
- Smiles Canonical
- CC(C=CC=O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
- Molecular Formula
- C27H42O2
- Molecular Weight
- 398.6310
- Inchikey
- QZKKZSSKSNFSOQ-CMAMBYOASA-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/b7-6+/t18-,19-,20+,21+,22+,24-,25+,26-,27+/m1/s1
- Isomeric Smiles
- C[C@H](/C=C/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.1776
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(22e)-25,26,27-trinor-3beta-hydroxycycloart-22-en-24-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(22e)-25,26,27-trinor-3beta-hydroxycycloart-22-en-24-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003724
Tcmid
21966
Pub Chem
101718403
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
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/b7-6+/t18-,19-,20+,21+,22+,24-,25+,26-,27+/m1/s1
Mol Wt
398.6310000000002
Mol Log P
6.177600000000008
In Ch Ikey
QZKKZSSKSNFSOQ-CMAMBYOASA-N
Num Hdonors
1
Drug Likeness
0.455
Num Hacceptors
2
Isomeric Smiles
C[C@H](/C=C/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Canonical Smiles
CC(C=CC=O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Formula
C27H42O2
Num Rotatable Bonds
3