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
- 5439
- Core Entity Id
- 9236
- Source Entity Count
- 1
- Preferred Name
- 4(10)thujene
- Name En
- Pubchem Id
- 12444322
- Smiles Canonical
- CC1=CCC2(C1C2)C(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- KQAZVFVOEIRWHN-RGURZIINSA-N
- Inchi
- InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m0/s1
- Isomeric Smiles
- CC1=CCC2([C@H]1C2)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9987
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4(10)thujene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4(10)thujene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009796
Tcmid
35219
Tcm Id
7985
Pub Chem
12444322
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m0/s1
Mol Wt
136.238
Mol Log P
2.998700000000001
In Ch Ikey
KQAZVFVOEIRWHN-RGURZIINSA-N
Num Hdonors
0
Drug Likeness
0.486
Num Hacceptors
0
Isomeric Smiles
CC1=CCC2([C@H]1C2)C(C)C
Canonical Smiles
CC1=CCC2(C1C2)C(C)C
Molecular Formula
C10H16
Num Rotatable Bonds
1