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
- 8082
- Core Entity Id
- 12155
- Source Entity Count
- 1
- Preferred Name
- 73088-51-4
- Name En
- Pubchem Id
- 122543
- Smiles Canonical
- CC1=CCC2C(CC2(C)C)C(=C)CCC1O
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- DWUYGFWOANEJRE-GEMYPJNZSA-N
- Inchi
- InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14+/m1/s1
- Isomeric Smiles
- C/C/1=C/C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1O
- Cas Id
- 73088-51-4
- Ob Score
- 34.5319
- Mol Logp
- 3.6960
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
73088-51-4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
73088-51-4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
73088-51-4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
73088-51-4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4065660
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4065660
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caryophylla-3,8(13)-dien-5.alpha.-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Caryophylla-3,8(13)-dien-5.alpha.-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80888368
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80888368
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20608600
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20608600
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(2)-Caryophyllene- II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1(2)-caryophyllene-ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R-(1R*,3E,5R*,9S*))-4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-3-en-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R-(1R*,3E,5S*,9S*))-4,11,11-Trimethyl-6-methylenebicyclo(7.2.0)undec-3-en-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
0693HY8IYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(7.2.0)undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R-(1R*,5S*,9S*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Caryophyllenol I
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 250-958-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 250-959-6
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11336500
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0693HY8IYL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V09T2VX540
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel-CHEMBL4065660Caryophylla-3,8(13)-dien-5.alpha.-olDTXSID80888368SCHEMBL206086001(2)-Caryophyllene- II1(2)-caryophyllene-ii(1R-(1R*,3E,5R*,9S*))-4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-3-en-5-ol(1R-(1R*,3E,5S*,9S*))-4,11,11-Trimethyl-6-methylenebicyclo(7.2.0)undec-3-en-5-ol0693HY8IYLBicyclo(7.2.0)undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R-(1R*,5S*,9S*))-Caryophyllenol IEINECS 250-958-0EINECS 250-959-6SCHEMBL11336500UNII-0693HY8IYLUNII-V09T2VX540
Cross References
Trusted external identifiers retained for this final record.
Cas
73088-51-4
Herb
HBIN012899HBIN000770
Tcmid
37975
Tcmsp
MOL008308
Sym Map
SMIT09616
Pub Chem
122543123129911221738176438311
Tcmbank
TCMBANKIN060006
Etcm Ingredient
73088-51-4
Itcmdb Generated
ITX-INGREDIENT-24F40152DA3F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14+/m1/s1
Mol Wt
220.356
Cas Id
73088-51-4
Smiles
CC1=CCC2C(CC2(C)C)C(=C)CCC1O
Mol Log P
3.696000000000003
Version
v1,v2
In Ch Ikey
DWUYGFWOANEJRE-GEMYPJNZSA-N
Ob Score
34.5318622734.532
Suppress
0
Num Hdonors
1
Drug Likeness
0.617
Num Hacceptors
1
Isomeric Smiles
C/C/1=C/C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1O
Molecule Weight
220.39
Canonical Smiles
CC1=CCC2C(CC2(C)C)C(=C)CCC1O
Herb Alias Names
Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel-CHEMBL4065660SCHEMBL20608600DTXSID80888368Caryophylla-3,8(13)-dien-5.alpha.-ol
Molecular Weight
220.180
Molecular Weight
220.35
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.603
Quantitative Estimate Of Drug Likeness（Qed）
0.617