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
- 24769
- Core Entity Id
- 30725
- Source Entity Count
- 1
- Preferred Name
- Litseachromolaevane b
- Name En
- Pubchem Id
- 44566762
- Smiles Canonical
- CC1=C(C(=O)CC1)C=C(CCC(=O)C)C(C)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- OHMUFLMVZOSQEE-LCYFTJDESA-N
- Inchi
- InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h9-10H,5-8H2,1-4H3/b13-9-
- Isomeric Smiles
- CC1=C(C(=O)CC1)/C=C(/CCC(=O)C)\C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6174
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Litseachromolaevane B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Litseachromolaevane b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Litseachromolaevane b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
litseachromolaevane b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-2-((Z)-5-oxo-2-propan-2-ylhex-1-enyl)cyclopent-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-2-((Z)-5-oxo-2-propan-2-ylhex-1-enyl)cyclopent-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
543698-83-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
543698-83-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464962
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464962
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-methyl-2-((Z)-5-oxo-2-propan-2-ylhex-1-enyl)cyclopent-2-en-1-one543698-83-5CHEMBL464962
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033416
Npass
NPC45283
Tcmid
12924
Pub Chem
44566762
Tcmbank
TCMBANKIN041406
Etcm Ingredient
Litseachromolaevane B
Itcmdb Generated
ITX-INGREDIENT-9A6E5F69531A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h9-10H,5-8H2,1-4H3/b13-9-
Mol Wt
234.3389999999999
Smiles
CC1=C(C(=O)CC1)C=C(CCC(=O)C)C(C)C
Mol Log P
3.617400000000003
In Ch Ikey
OHMUFLMVZOSQEE-LCYFTJDESA-N
Mol2 Path
/TCM_database/2007_3d_all/12930.mol2
Reference
4688
Num Hdonors
0
Drug Likeness
0.728
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(=O)CC1)/C=C(/CCC(=O)C)\C(C)C
Canonical Smiles
CC1=C(C(=O)CC1)C=C(CCC(=O)C)C(C)C
Herb Alias Names
3-methyl-2-((Z)-5-oxo-2-propan-2-ylhex-1-enyl)cyclopent-2-en-1-one3-methyl-2-[(Z)-5-oxo-2-propan-2-ylhex-1-enyl]cyclopent-2-en-1-oneCHEMBL464962543698-83-5
Molecular Weight
234.160
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.306
Quantitative Estimate Of Drug Likeness（Qed）
0.728