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
- 14319
- Core Entity Id
- 19083
- Source Entity Count
- 1
- Preferred Name
- Chromolaevanedione
- Name En
- Pubchem Id
- 25084009
- Smiles Canonical
- CC(C)C(CCC(=O)C)C1C2C1C(=O)CC2
- Molecular Formula
- C14H22O2
- Molecular Weight
- 222.3280
- Inchikey
- GDQRIBRXZMXMRL-AUZPSNTRSA-N
- Inchi
- InChI=1S/C14H22O2/c1-8(2)10(5-4-9(3)15)13-11-6-7-12(16)14(11)13/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11-,13-,14+/m0/s1
- Isomeric Smiles
- CC(C)[C@H](CCC(=O)C)[C@H]1[C@H]2[C@@H]1C(=O)CC2
- Cas Id
- 100338-87-2
- Ob Score
- 21.9907
- Mol Logp
- 2.8529
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chromolaevanedione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chromolaevanedione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chromolaevanedione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chromolaevanedione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chromolaevanedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chromolaevanedione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,5S,6S)-6-[(1S)-1-isopropyl-4-oxo-pentyl]bicyclo[3.1.0]hexan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5S,6S)-6-[(1S)-1-isopropyl-4-oxo-pentyl]bicyclo[3.1.0]hexan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.0]hexan-2-one, 6-[1-(1-methylethyl)-4-oxopentyl]-, (1S,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.0]hexan-2-one, 6-[1-(1-methylethyl)-4-oxopentyl]-, (1S,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,5S,6S)-6-[(1S)-1-isopropyl-4-oxo-pentyl]bicyclo[3.1.0]hexan-4-oneBicyclo[3.1.0]hexan-2-one, 6-[1-(1-methylethyl)-4-oxopentyl]-, (1S,5S)-
Cross References
Trusted external identifiers retained for this final record.
Cas
100338-87-2
Herb
HBIN020414
Npass
NPC163321
Tcmsp
MOL004188
Sym Map
SMIT06150
Pub Chem
25084009
Tcmbank
TCMBANKIN026805
Etcm Ingredient
chromolaevanedione
Itcmdb Generated
ITX-INGREDIENT-DB077500DC87
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H22O2/c1-8(2)10(5-4-9(3)15)13-11-6-7-12(16)14(11)13/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11-,13-,14+/m0/s1
Mol Wt
222.328
Cas Id
100338-87-2
Smiles
CC(C)C(CCC(=O)C)C1C2C1C(=O)CC2
Mol Log P
2.852900000000001
Version
v1,v2
In Ch Ikey
GDQRIBRXZMXMRL-AUZPSNTRSA-N
Ob Score
21.9907479121.99074821.991
Suppress
0
Num Hdonors
0
Drug Likeness
0.716
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@H](CCC(=O)C)[C@H]1[C@H]2[C@@H]1C(=O)CC2
Molecule Weight
222.36
Canonical Smiles
CC(C)C(CCC(=O)C)C1C2C1C(=O)CC2
Herb Alias Names
(1S,5S,6S)-6-[(1S)-1-isopropyl-4-oxo-pentyl]bicyclo[3.1.0]hexan-4-oneBicyclo[3.1.0]hexan-2-one, 6-[1-(1-methylethyl)-4-oxopentyl]-, (1S,5S)-
Molecular Weight
222.160
Molecular Weight
222.32
Molecular Formula
C14H22O2
Molecular Formula
C14H22O2
Molecular Formula
C14H22O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.429
Quantitative Estimate Of Drug Likeness（Qed）
0.716