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
- 1423
- Core Entity Id
- 4772
- Source Entity Count
- 1
- Preferred Name
- 2,9-humuladien-6-ol-8-one
- Name En
- Pubchem Id
- 11241848
- Smiles Canonical
- CC1C(CCC(=CCC(C=CC1=O)(C)C)C)O
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- OIBRGSMIBZDMCG-HSDCZFFTSA-N
- Inchi
- InChI=1S/C15H24O2/c1-11-5-6-13(16)12(2)14(17)8-10-15(3,4)9-7-11/h7-8,10,12-13,16H,5-6,9H2,1-4H3/b10-8+,11-7+/t12-,13+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](CC/C(=C/CC(/C=C/C1=O)(C)C)/C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2651
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,9-humuladien-6-ol-8-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,9-humuladien-6-ol-8-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,9-humuladien-6-ol-8-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,9-humuladien-6-ol-8-one
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005090
Tcmid
9663
Tcm Id
9975997699779978
Pub Chem
11241848
Tcmbank
TCMBANKIN041248
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O2/c1-11-5-6-13(16)12(2)14(17)8-10-15(3,4)9-7-11/h7-8,10,12-13,16H,5-6,9H2,1-4H3/b10-8+,11-7+/t12-,13+/m1/s1
Mol Wt
236.355
Smiles
CC1C(CCC(=CCC(C=CC1=O)(C)C)C)O
Mol Log P
3.265100000000003
In Ch Ikey
OIBRGSMIBZDMCG-HSDCZFFTSA-N
Mol2 Path
/TCM_database/2007_3d_all/09664.mol2
Reference
4449
Num Hdonors
1
Drug Likeness
0.655
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1[C@H](CC/C(=C/CC(/C=C/C1=O)(C)C)/C)O
Canonical Smiles
CC1C(CCC(=CCC(C=CC1=O)(C)C)C)O
Molecular Weight
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
0