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
- 2069
- Core Entity Id
- 5489
- Source Entity Count
- 1
- Preferred Name
- 2-keto-16-acetyl-kirenol
- Name En
- Pubchem Id
- 5318796
- Smiles Canonical
- CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C)O
- Molecular Formula
- C22H34O5
- Molecular Weight
- 378.5090
- Inchikey
- ODWZPGWMQUVUFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H34O5/c1-14(24)27-12-19(26)20(2)8-7-17-15(9-20)5-6-18-21(3,13-23)10-16(25)11-22(17,18)4/h9,17-19,23,26H,5-8,10-13H2,1-4H3
- Isomeric Smiles
- CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0309
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Keto-16-acetyl-kirenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-keto-16-acetyl-kirenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-keto-16-acetyl-kirenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-keto-16-acetyl-kirenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005865
Npass
NPC206342
Tcmid
12192
Pub Chem
5318796
Tcmbank
TCMBANKIN004832
Etcm Ingredient
2-Keto-16-acetyl-kirenol
Itcmdb Generated
ITX-INGREDIENT-D4D703322598
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O5/c1-14(24)27-12-19(26)20(2)8-7-17-15(9-20)5-6-18-21(3,13-23)10-16(25)11-22(17,18)4/h9,17-19,23,26H,5-8,10-13H2,1-4H3
Mol Wt
378.5090000000002
Smiles
CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C)O
Mol Log P
3.030900000000002
In Ch Ikey
ODWZPGWMQUVUFL-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.58
Num Hacceptors
5
Isomeric Smiles
CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C)O
Canonical Smiles
CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C)O
Molecular Weight
364.220
Molecular Formula
C21H32O5
Molecular Formula
C22H34O5
Molecular Formula
C22H34O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.592