Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7973
- Core Entity Id
- 12037
- Source Entity Count
- 1
- Preferred Name
- (6r,7r)-caryophyllene oxide
- Name En
- Pubchem Id
- 9991037
- Smiles Canonical
- CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- NVEQFIOZRFFVFW-BHPKHCPMSA-N
- Inchi
- InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2
- Cas Id
- Ob Score
- Mol Logp
- 3.9364
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R,7R)-Caryophyllene oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6R,7R)-Caryophyllene oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r,7r)-caryophyllene oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6r,7r)-caryophyllene oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
香脂冷杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG ZHI LENG SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Balsam Fir
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL479134
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479134
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24110118
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24110118
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香脂冷杉XIANG ZHI LENG SHANBalsam FirCHEMBL479134SCHEMBL24110118
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012781
Npass
NPC65786
Tcmid
3243
Pub Chem
9991037
Tcmbank
TCMBANKIN044381
Etcm Ingredient
(6R,7R)-Caryophyllene oxide
Itcmdb Generated
ITX-INGREDIENT-875BBBFB48E0ITX-INGREDIENT-8D96739C78CD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m1/s1
Mol Wt
220.3559999999999
Mol Log P
3.936400000000003
In Ch Ikey
NVEQFIOZRFFVFW-BHPKHCPMSA-N
Tcm Name
香脂冷杉
Tcm Name2
XIANG ZHI LENG SHAN
Mol2 Path
/TCM_database/2007_3d_all/03243.mol2
Reference
2, 660, 1089, 1808, 1809, 1810, 4456, 5391, 5400
Num Hdonors
0
Tcm Name En
Balsam Fir
Drug Likeness
0.445
Num Hacceptors
1
Isomeric Smiles
C[C@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2
Canonical Smiles
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
Herb Alias Names
CHEMBL479134SCHEMBL24110118
Molecular Weight
220.180
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.816
Quantitative Estimate Of Drug Likeness（Qed）
0.445