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
- 3755
- Core Entity Id
- 7360
- Source Entity Count
- 1
- Preferred Name
- 3-acetoxy-17-oxo-estra-1,3,5(10)-triene
- Name En
- Pubchem Id
- 92846
- Smiles Canonical
- CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C
- Molecular Formula
- C20H24O3
- Molecular Weight
- 312.4090
- Inchikey
- KDPQTPZDVJHMET-XSYGEPLQSA-N
- Inchi
- InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m1/s1
- Isomeric Smiles
- CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0371
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Acetoxy-17-oxo-estra-1,3,5(10)-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-acetoxy-17-oxo-estra-1,3,5(10)-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-acetoxy-17-oxo-estra-1,3,5(10)-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
短柔毛止泻木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUAN ROU MAO ZHI XIE MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shortfluff Holarrhena*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Acetoxyestrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Acetoxyestrone
Role
alias
Source
HERB_v2
Preferred
No
Name
901-93-9
Role
alias
Source
HERB_v2
Preferred
No
Name
901-93-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoxyestrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoxyestrone
Role
alias
Source
HERB_v2
Preferred
No
Name
Estra-1,3,5(10)-trien-17-one, 3-(acetyloxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estra-1,3,5(10)-trien-17-one, 3-(acetyloxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Estrone 3-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Estrone 3-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hogival
Role
alias
Source
HERB_v2
Preferred
No
Name
Hogival
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oestrone-3-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Oestrone-3-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Puboestrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Puboestrene
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4L6USG266B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4L6USG266B
Role
alias
Source
itcmdb_public
Preferred
No
Name
estrone acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
estrone acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
短柔毛止泻木DUAN ROU MAO ZHI XIE MUShortfluff Holarrhena*3-Acetoxyestrone901-93-9AcetoxyestroneEstra-1,3,5(10)-trien-17-one, 3-(acetyloxy)-Estrone 3-acetateHogivalOestrone-3-acetatePuboestreneUNII-4L6USG266Bestrone acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007858
Tcmid
273
Pub Chem
92846
Tcmbank
TCMBANKIN039945
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m1/s1
Mol Wt
312.409
Mol Log P
4.037100000000003
In Ch Ikey
KDPQTPZDVJHMET-XSYGEPLQSA-N
Tcm Name
短柔毛止泻木
Tcm Name2
DUAN ROU MAO ZHI XIE MU
Mol2 Path
/TCM_database/2007_3d_all/00273.mol2
Reference
5231
Num Hdonors
0
Tcm Name En
Shortfluff Holarrhena*
Drug Likeness
0.58
Num Hacceptors
3
Isomeric Smiles
CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C
Canonical Smiles
CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C
Herb Alias Names
estrone acetate901-93-9HogivalEstrone 3-acetateAcetoxyestronePuboestreneOestrone-3-acetate3-AcetoxyestroneEstra-1,3,5(10)-trien-17-one, 3-(acetyloxy)-UNII-4L6USG266B
Molecular Weight
312.4 g/mol
Molecular Formula
C20H24O3
Num Rotatable Bonds
1