Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2602
- Core Entity Id
- 6080
- Source Entity Count
- 1
- Preferred Name
- (2r,3s,5r)-2,3-epoxy-6,9-humuladien-5-ol-8-one
- Name En
- Pubchem Id
- 102074064
- Smiles Canonical
- CC1=CC(CC2(C(O2)CC(C=CC1=O)(C)C)C)O
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- RTKZIRJGSBHFAV-VLROITNISA-N
- Inchi
- InChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5+,10-7+/t11-,13+,15+/m0/s1
- Isomeric Smiles
- C/C/1=C\[C@@H](C[C@@]2([C@H](O2)CC(/C=C/C1=O)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3964
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2r,3s,5r)-2,3-epoxy-6,9-humuladien-5-ol-8-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3s,5r)-2,3-epoxy-6,9-humuladien-5-ol-8-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3s,5r)-2,3-epoxy-6,9-humuladien-5-ol-8-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-EHDO
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-EHDO
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242098
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50242098
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503727
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503727
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2r,3r,5r)-2,3-epoxy-6,9-humuladien-5-ol-8-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4E,7E,9R,11S)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242094
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL513372
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-dien-6-one(1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one2,3-EHDOBDBM50242098CHEMBL503727(2r,3r,5r)-2,3-epoxy-6,9-humuladien-5-ol-8-one(1R,4E,7E,9R,11S)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-dien-6-oneBDBM50242094CHEMBL513372
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006495HBIN006445
Tcmid
71057104
Pub Chem
1020740641121891010207406511357143
Tcmbank
TCMBANKIN047227TCMBANKIN040886
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5+,10-7+/t11-,13+,15+/m0/s1
Mol Wt
250.338
Smiles
CC1=CC(CC2(C(O2)CC(C=CC1=O)(C)C)C)O
Mol Log P
2.396400000000001
In Ch Ikey
RTKZIRJGSBHFAV-VLROITNISA-N
Mol2 Path
/TCM_database/2007_3d_all/07106.mol2
Reference
4669
Num Hdonors
1
Drug Likeness
0.672
Num Hacceptors
3
Isomeric Smiles
C/C/1=C\[C@@H](C[C@@]2([C@H](O2)CC(/C=C/C1=O)(C)C)C)O
Canonical Smiles
CC1=CC(CC2(C(O2)CC(C=CC1=O)(C)C)C)O
Herb Alias Names
CHEMBL503727(1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-dien-6-one(1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one2,3-EHDOBDBM50242098
Molecular Weight
250.33 g/mol
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
0