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
- 30588
- Core Entity Id
- 37183
- Source Entity Count
- 1
- Preferred Name
- Preisocalamendiol
- Name En
- Pubchem Id
- 12305706
- Smiles Canonical
- CC1=CCCC(=C)CC(=O)C(CC1)C(C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- QTFJNWQFKJITEE-CYIWUNGXSA-N
- Inchi
- InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6+/t14-/m0/s1
- Isomeric Smiles
- C/C/1=C\CCC(=C)CC(=O)[C@@H](CC1)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2943
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Preisocalamendiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Preisocalamendiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Preisocalamendiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Preisocalamendiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
宽叶阔苞菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAN YE KUO BAO JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadleaf Pluchea*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Preisocalamenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,5E)-5-Methyl-9-methylene-2-isopropyl-5-cyclodecen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5E)-5-Methyl-9-methylene-2-isopropyl-5-cyclodecen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,5E)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,5E)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
25645-19-6
Role
alias
Source
HERB_v2
Preferred
No
Name
25645-19-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68149
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68149
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1814553
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1814553
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801316452
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801316452
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1537
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1537
Role
alias
Source
itcmdb_public
Preferred
No
Name
Preisocalamenediol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
宽叶阔苞菊KUAN YE KUO BAO JUBroadleaf Pluchea*(+)-Preisocalamenediol(2S,5E)-5-Methyl-9-methylene-2-isopropyl-5-cyclodecen-1-one(2S,5E)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one25645-19-6CHEBI:68149CHEMBL1814553DTXSID801316452HY-N1537Preisocalamenediol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040693
Tcmid
17795
Pub Chem
1230570691748422
Tcmbank
TCMBANKIN046084
Etcm Ingredient
Preisocalamendiol
Itcmdb Generated
ITX-INGREDIENT-C92EE16BE157
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6+/t14-/m0/s1
Mol Wt
220.356
Mol Log P
4.294300000000003
In Ch Ikey
QTFJNWQFKJITEE-CYIWUNGXSA-N
Tcm Name
宽叶阔苞菊
Tcm Name2
KUAN YE KUO BAO JU
Mol2 Path
/TCM_database/2007_3d_all/17809.mol2
Reference
3309, 3310, 3311, 3312
Num Hdonors
0
Tcm Name En
Broadleaf Pluchea*
Drug Likeness
0.602
Num Hacceptors
1
Isomeric Smiles
C/C/1=C\CCC(=C)CC(=O)[C@@H](CC1)C(C)C
Canonical Smiles
CC1=CCCC(=C)CC(=O)C(CC1)C(C)C
Herb Alias Names
25645-19-6(+)-PreisocalamenediolCHEBI:68149Preisocalamenediol(2S,5E)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one(2S,5E)-5-Methyl-9-methylene-2-isopropyl-5-cyclodecen-1-oneCHEMBL1814553DTXSID801316452HY-N1537
Molecular Weight
220.180
Molecular Weight
220.35 g/mol
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.150
Quantitative Estimate Of Drug Likeness（Qed）
0.602