Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32232
- Core Entity Id
- 39016
- Source Entity Count
- 1
- Preferred Name
- Ryegrass lactone
- Name En
- Pubchem Id
- 13769
- Smiles Canonical
- CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C
- Molecular Formula
- C19H24O3
- Molecular Weight
- 300.3980
- Inchikey
- BPEWUONYVDABNZ-DZBHQSCQSA-N
- Inchi
- InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C
- Cas Id
- Ob Score
- Mol Logp
- 3.5899
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ryegrass lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ryegrass lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ryegrass lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Didehydrotestololactone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Didehydrotestololactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Dehydrotestololactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Dehydrotestololactone
Role
alias
Source
HERB_v2
Preferred
No
Name
968-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
968-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Fludestrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fludestrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Teolit
Role
alias
Source
HERB_v2
Preferred
No
Name
Teolit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Teslac
Role
alias
Source
HERB_v2
Preferred
No
Name
Teslac
Role
alias
Source
itcmdb_public
Preferred
No
Name
Testolacton
Role
alias
Source
HERB_v2
Preferred
No
Name
Testolacton
Role
alias
Source
itcmdb_public
Preferred
No
Name
Testolattone [DCIT]
Role
alias
Source
HERB_v2
Preferred
No
Name
Testolattone [DCIT]
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta(1)-Testololactone
Role
alias
Source
HERB_v2
Preferred
No
Name
delta(1)-Testololactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
testolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
testolactone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Didehydrotestololactone1-Dehydrotestololactone968-93-4FludestrinTeolitTeslacTestolactonTestolattone [DCIT]delta(1)-Testololactonetestolactone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042677
Npass
NPC30421
Tcmid
37899
Pub Chem
13769
Tcmbank
TCMBANKIN011304
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
Mol Wt
300.398
Smiles
CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C
Mol Log P
3.589900000000003
In Ch Ikey
BPEWUONYVDABNZ-DZBHQSCQSA-N
Num Hdonors
0
Drug Likeness
0.642
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C
Canonical Smiles
CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C
Herb Alias Names
testolactoneTeslac968-93-4TeolitFludestrinTestolacton1-Dehydrotestololactonedelta(1)-Testololactone1,2-DidehydrotestololactoneTestolattone [DCIT]
Molecular Formula
C19H24O3
Molecular Formula
C19H24O3
Num Rotatable Bonds
0