Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22494
- Core Entity Id
- 28186
- Source Entity Count
- 1
- Preferred Name
- Isocomene
- Name En
- Pubchem Id
- 188113
- Smiles Canonical
- CC1CCC2(C13CCCC3(C=C2C)C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- SAOJPWFHRMUCFN-LKWLHFCZSA-N
- Inchi
- InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(C13CCC[C@]3(C=C2C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5591
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocomene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocomene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocomene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocomene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
高山火绒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO SHAN HUO RONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpine Edelweiss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1r,3as,5as)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1r,3as,5as)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S,8S)-2,5,6,8-tetramethyltricyclo(6.3.0.01,5)undec-6-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S,8S)-2,5,6,8-tetramethyltricyclo(6.3.0.01,5)undec-6-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
71629-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
71629-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024321994
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024321994
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50992204
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50992204
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocomene, (+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocomene, (+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UF2Y987D5F
Role
alias
Source
itcmdb_public
Preferred
No
Name
UF2Y987D5F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UF2Y987D5F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UF2Y987D5F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Berkheyaradulen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
SAOJPWFHRMUCFN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
高山火绒草GAO SHAN HUO RONG CAOAlpine Edelweiss(1r,3as,5as)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene(2R,5S,8S)-2,5,6,8-tetramethyltricyclo(6.3.0.01,5)undec-6-ene71629-00-0AKOS024321994DTXSID50992204Isocomene, (+/-)-UF2Y987D5FUNII-UF2Y987D5FBerkheyaradulenSAOJPWFHRMUCFN-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030597HBIN017926
Npass
NPC89556
Tcmid
1133632646
Pub Chem
18811314034017
Tcmbank
TCMBANKIN040246TCMBANKIN060522
Etcm Ingredient
Isocomene
Itcmdb Generated
ITX-INGREDIENT-6D0F9093E66B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1
Mol Wt
204.357
Smiles
CC1CCC2(C13CCCC3(C=C2C)C)C
Mol Log P
4.559100000000004
In Ch Ikey
SAOJPWFHRMUCFN-LKWLHFCZSA-N
Tcm Name
高山火绒草
Tcm Name2
GAO SHAN HUO RONG CAO
Mol2 Path
/TCM_database/2007_3d_all/11339.mol2
Reference
4985
Num Hdonors
0
Tcm Name En
Alpine Edelweiss
Drug Likeness
0.507
Num Hacceptors
0
Isomeric Smiles
C[C@@H]1CC[C@@]2(C13CCC[C@]3(C=C2C)C)C
Canonical Smiles
CC1CCC2(C13CCCC3(C=C2C)C)C
Herb Alias Names
71629-00-0Isocomene, (+/-)-UF2Y987D5F(1r,3as,5as)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene(2R,5S,8S)-2,5,6,8-tetramethyltricyclo(6.3.0.01,5)undec-6-ene(2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-eneUNII-UF2Y987D5FDTXSID50992204AKOS024321994
Molecular Weight
204.190
Molecular Weight
204.35 g/mol
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.076
Quantitative Estimate Of Drug Likeness（Qed）
0.507