Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 6Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32054
- Core Entity Id
- 38818
- Source Entity Count
- 1
- Preferred Name
- Rotundene
- Name En
- Pubchem Id
- 25203405
- Smiles Canonical
- CC1CCC2C1CC3CCC2(C=C3C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- XAAMMPKFMNZIIC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3
- Isomeric Smiles
- CC1CCC2C1CC3CCC2(C=C3C)C
- Cas Id
- 65128-08-7
- Ob Score
- 48.3916
- Mol Logp
- 4.4150
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rotundene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rotundene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rotundene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rotundene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rotundene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rotundene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,3,3a,4,7,8,8a-Octahydro-1,4,6-trimethyl-4,7-ethanoazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,3a,4,7,8,8a-Octahydro-1,4,6-trimethyl-4,7-ethanoazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,6-Trimethyl-1,2,3,3a,4,7,8,8a-octahydro-4,7-ethanoazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,6-Trimethyl-1,2,3,3a,4,7,8,8a-octahydro-4,7-ethanoazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,9-trimethyltricyclo(6.2.2.02,6)dodec-9-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,9-trimethyltricyclo(6.2.2.02,6)dodec-9-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
65128-08-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
65128-08-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67880167
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67880167
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,3a,4,7,8,8a-Octahydro-1,4,6-trimethyl-4,7-ethanoazulene1,4,6-Trimethyl-1,2,3,3a,4,7,8,8a-octahydro-4,7-ethanoazulene1,5,9-trimethyltricyclo(6.2.2.02,6)dodec-9-ene65128-08-7Q67880167
Cross References
Trusted external identifiers retained for this final record.
Cas
65128-08-7
Herb
HBIN042469
Npass
NPC208119
Tcmid
18926
Tcmsp
MOL004069
Sym Map
SMIT06049
Pub Chem
25203405
Tcmbank
TCMBANKIN044201
Etcm Ingredient
rotundene
Itcmdb Generated
ITX-INGREDIENT-1F333B971BCA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3
Mol Wt
204.357
Cas Id
65128-08-7
Smiles
CC1CCC2C1CC3CCC2(C=C3C)C
Mol Log P
4.415000000000004
Version
v1,v2
In Ch Ikey
XAAMMPKFMNZIIC-UHFFFAOYSA-N
Ob Score
48.39160248.3916020448.392
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/18941.mol2
Reference
5129
Num Hdonors
0
Drug Likeness
0.513
Num Hacceptors
0
Isomeric Smiles
CC1CCC2C1CC3CCC2(C=C3C)C
Molecule Weight
204.39
Canonical Smiles
CC1CCC2C1CC3CCC2(C=C3C)C
Herb Alias Names
65128-08-71,4,6-Trimethyl-1,2,3,3a,4,7,8,8a-octahydro-4,7-ethanoazulene1,5,9-trimethyltricyclo(6.2.2.02,6)dodec-9-ene1,5,9-trimethyltricyclo[6.2.2.02,6]dodec-9-eneQ678801671,2,3,3a,4,7,8,8a-Octahydro-1,4,6-trimethyl-4,7-ethanoazulene
Molecular Weight
204.190
Molecular Weight
204.35
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.186
Quantitative Estimate Of Drug Likeness（Qed）
0.513