Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 9Experiment: 2Herb: 12Ingredient: 1Meta-analysis: 1Target: 14Links: 38
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18649
- Core Entity Id
- 23906
- Source Entity Count
- 1
- Preferred Name
- Estriol
- Name En
- Pubchem Id
- 16757678
- Smiles Canonical
- CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
- Molecular Formula
- C18H24O3
- Molecular Weight
- 288.3870
- Inchikey
- PROQIPRRNZUXQM-ZXXIGWHRSA-N
- Inchi
- InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
- Cas Id
- 50-27-1
- Ob Score
- 27.3160
- Mol Logp
- 2.5800
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Estriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Estriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Estriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Estriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Estriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(13S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Role
alias
Source
TCMBank
Preferred
No
Name
50-27-1
Role
alias
Source
HERB_v2
Preferred
No
Name
50-27-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
A828047
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025310086
Role
alias
Source
TCMBank
Preferred
No
Name
Aacifemine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aacifemine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Destriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Destriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estratriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estratriol
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3369D13
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094674-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094674-02
Role
alias
Source
TCMBank
Preferred
No
Name
Oestriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Oestriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ovestin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ovestin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ovestrion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ovestrion
Role
alias
Source
HERB_v2
Preferred
No
Name
Theelol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theelol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trihydroxyestrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trihydroxyestrin
Role
alias
Source
HERB_v2
Preferred
No
Name
estriol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(13S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol50-27-1A828047AKOS025310086AacifemineDestriolEstratriolHMS3369D13NCGC00094674-01NCGC00094674-02OestriolOvestinOvestrionTheelolTrihydroxyestrin
Cross References
Trusted external identifiers retained for this final record.
Cas
50-27-1
Herb
HBIN025820
Npass
NPC214224
Tcmid
7385
Tcmsp
MOL012142
Sym Map
SMIT12940SMIT15319
Tcm Id
22576225774498
Pub Chem
167576785756
Tcmbank
TCMBANKIN020180
Etcm Ingredient
Estriol
Itcmdb Generated
ITX-INGREDIENT-FD544F15D9D6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
Mol Wt
288.387
Cas Id
50-27-1
Smiles
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Mol Log P
2.580000000000002
Version
v1,v2
In Ch Ikey
PROQIPRRNZUXQM-ZXXIGWHRSA-N
Ob Score
27.31627.31618227.31618215
Suppress
1
Num Hdonors
3
Drug Likeness
0.687
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
Molecule Weight
288.42
Canonical Smiles
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Herb Alias Names
50-27-1OestriolTrihydroxyestrinAacifemineEstratriolOvestrionDestriolOvestinTheelol
Molecular Weight
288.170
Molecular Weight
288.38
Molecule Formula
C18H24O3
Molecular Formula
C18H24O3
Molecular Formula
C18H24O3
Molecular Formula
C18H24O3
Num Rotatable Bonds
0
Link Ingredient Id
12940.0
Fda Maximum Daily Dose (Fdamdd)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.687