Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9377
- Core Entity Id
- 13590
- Source Entity Count
- 1
- Preferred Name
- A-caryophyllene
- Name En
- α-Caryophyllene
- Pubchem Id
- 101328265
- Smiles Canonical
- CC1=CCCC2(CO2)C3CC(C3CC1)(C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- AURKDPLYMRHYAY-LWJALVNWSA-N
- Inchi
- InChI=1S/C15H24O/c1-11-5-4-8-15(10-16-15)13-9-14(2,3)12(13)7-6-11/h5,12-13H,4,6-10H2,1-3H3/b11-5-/t12-,13+,15?/m1/s1
- Isomeric Smiles
- C/C/1=C/CCC2(CO2)[C@H]3CC([C@@H]3CC1)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9380
- 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
A-caryophyllene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
A-caryophyllene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
a-caryophyllene
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014360
Tcmid
34729
Pub Chem
101328265
Tcmbank
TCMBANKIN030587
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-11-5-4-8-15(10-16-15)13-9-14(2,3)12(13)7-6-11/h5,12-13H,4,6-10H2,1-3H3/b11-5-/t12-,13+,15?/m1/s1
Mol Wt
220.356
Smiles
CC1=CCCC2(CO2)C3CC(C3CC1)(C)C
Mol Log P
3.938000000000003
In Ch Ikey
AURKDPLYMRHYAY-LWJALVNWSA-N
Num Hdonors
0
Drug Likeness
0.445
Num Hacceptors
1
Isomeric Smiles
C/C/1=C/CCC2(CO2)[C@H]3CC([C@@H]3CC1)(C)C
Canonical Smiles
CC1=CCCC2(CO2)C3CC(C3CC1)(C)C
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
0