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
- 18060
- Core Entity Id
- 23250
- Source Entity Count
- 1
- Preferred Name
- Ent-9-oxo-alpha-chamigrene
- Name En
- Pubchem Id
- 14108777
- Smiles Canonical
- CC1=CCC2(CC1)C(=CC(=O)CC2(C)C)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- SNJATGMAHZJTNR-OAHLLOKOSA-N
- Inchi
- InChI=1S/C15H22O/c1-11-5-7-15(8-6-11)12(2)9-13(16)10-14(15,3)4/h5,9H,6-8,10H2,1-4H3/t15-/m1/s1
- Isomeric Smiles
- CC1=CC[C@@]2(CC1)C(=CC(=O)CC2(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0483
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ent-9-oxo-alpha-chamigrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ent-9-oxo-alpha-chamigrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6R)-1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
61661-47-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
61661-47-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00555964
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00555964
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R)-1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-dien-3-one61661-47-0DTXSID00555964
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025173
Npass
NPC228760
Tcmid
16289
Pub Chem
14108777
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O/c1-11-5-7-15(8-6-11)12(2)9-13(16)10-14(15,3)4/h5,9H,6-8,10H2,1-4H3/t15-/m1/s1
Mol Wt
218.34
Mol Log P
4.048300000000003
In Ch Ikey
SNJATGMAHZJTNR-OAHLLOKOSA-N
Num Hdonors
0
Drug Likeness
0.561
Num Hacceptors
1
Isomeric Smiles
CC1=CC[C@@]2(CC1)C(=CC(=O)CC2(C)C)C
Canonical Smiles
CC1=CCC2(CC1)C(=CC(=O)CC2(C)C)C
Herb Alias Names
61661-47-0DTXSID00555964(6R)-1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-dien-3-one
Molecular Formula
C15H22O
Num Rotatable Bonds
0