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
- 27909
- Core Entity Id
- 34206
- Source Entity Count
- 1
- Preferred Name
- Norethynodrel
- Name En
- Pubchem Id
- 6231
- Smiles Canonical
- CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4
- Molecular Formula
- C20H26O2
- Molecular Weight
- 298.4260
- Inchikey
- ICTXHFFSOAJUMG-SLHNCBLASA-N
- Inchi
- InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4
- Cas Id
- Ob Score
- Mol Logp
- 3.6366
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norethynodrel
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norethynodrel
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norethynodrel
Role
preferred
Source
TCMBank
Preferred
Yes
Name
norethynodrel
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17-Ethinyl-5(10)-estraeneolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-Ethinyl-5(10)-estraeneolone
Role
alias
Source
HERB_v2
Preferred
No
Name
19-Norethynodrel
Role
alias
Source
HERB_v2
Preferred
No
Name
19-Norethynodrel
Role
alias
Source
itcmdb_public
Preferred
No
Name
68-23-5
Role
alias
Source
HERB_v2
Preferred
No
Name
68-23-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enidrel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enidrel
Role
alias
Source
HERB_v2
Preferred
No
Name
Lynestrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lynestrol
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-15432
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-15432
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norethinodrel
Role
alias
Source
HERB_v2
Preferred
No
Name
Norethinodrel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Noretynodrel
Role
alias
Source
HERB_v2
Preferred
No
Name
Noretynodrel
Role
alias
Source
itcmdb_public
Preferred
No
Name
SC-4642
Role
alias
Source
HERB_v2
Preferred
No
Name
SC-4642
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17-Ethinyl-5(10)-estraeneolone19-Norethynodrel68-23-5EnidrelLynestrolNSC-15432NorethinodrelNoretynodrelSC-4642
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037338
Npass
NPC150506
Tcmid
34143
Pub Chem
6231
Tcmbank
TCMBANKIN027872
Etcm Ingredient
norethynodrel
Itcmdb Generated
ITX-INGREDIENT-81032FC214C0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
Mol Wt
298.426
Smiles
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4
Mol Log P
3.636600000000003
In Ch Ikey
ICTXHFFSOAJUMG-SLHNCBLASA-N
Num Hdonors
1
Drug Likeness
0.547
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4
Canonical Smiles
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4
Herb Alias Names
Noretynodrel68-23-5NorethinodrelEnidrelLynestrol19-NorethynodrelSC-4642NSC-1543217-Ethinyl-5(10)-estraeneolone
Molecular Weight
298.190
Molecular Weight
298.4 g/mol
Molecular Formula
C20H26O2
Molecular Formula
C20H26O2
Molecular Formula
C20H26O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.549