Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26511
- Core Entity Id
- 32656
- Source Entity Count
- 1
- Preferred Name
- Miroestrol
- Name En
- Pubchem Id
- 165001
- Smiles Canonical
- CC1(C2CC3(CC(=O)C(C2C3O)(C4=COC5=C(C41)C=CC(=C5)O)O)O)C
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- RJKLDOLOCIQYFS-PRTISISMSA-N
- Inchi
- InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1
- Isomeric Smiles
- CC1([C@H]2C[C@]3(CC(=O)[C@]([C@@H]2[C@H]3O)(C4=COC5=C([C@H]41)C=CC(=C5)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.2239
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Miroestrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Miroestrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Miroestrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
miroestrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,10bbeta,11,12,12abeta-Hexahydro-1alpha,2beta,4abeta,8-tetrahydroxy-11,11-dimethyl-2,12alpha-methano-1H-benzo[b]naphtho[2,1-d]pyran-4(4aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,10bbeta,11,12,12abeta-Hexahydro-1alpha,2beta,4abeta,8-tetrahydroxy-11,11-dimethyl-2,12alpha-methano-1H-benzo[b]naphtho[2,1-d]pyran-4(4aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2618-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2618-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-55500
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-55500
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9510
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9510
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mirestrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mirestrol
Role
alias
Source
HERB_v2
Preferred
No
Name
RJKLDOLOCIQYFS-PRTISISMSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
RJKLDOLOCIQYFS-PRTISISMSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3183639
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3183639
Role
alias
Source
itcmdb_public
Preferred
No
Name
XM161777
Role
alias
Source
HERB_v2
Preferred
No
Name
XM161777
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one2,3,10bbeta,11,12,12abeta-Hexahydro-1alpha,2beta,4abeta,8-tetrahydroxy-11,11-dimethyl-2,12alpha-methano-1H-benzo[b]naphtho[2,1-d]pyran-4(4aH)-one2618-41-9DA-55500HY-N9510MirestrolRJKLDOLOCIQYFS-PRTISISMSA-SCHEMBL3183639XM161777
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035580
Tcmid
14875
Tcm Id
1461120166233472651
Pub Chem
165001
Tcmbank
TCMBANKIN022807
Etcm Ingredient
Miroestrol
Itcmdb Generated
ITX-INGREDIENT-63A19216C1C7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1
Mol Wt
358.3900000000001
Smiles
CC1(C2CC3(CC(=O)C(C2C3O)(C4=COC5=C(C41)C=CC(=C5)O)O)O)C
Mol Log P
1.2239
In Ch Ikey
RJKLDOLOCIQYFS-PRTISISMSA-N
Num Hdonors
4
Drug Likeness
0.556
Num Hacceptors
6
Isomeric Smiles
CC1([C@H]2C[C@]3(CC(=O)[C@]([C@@H]2[C@H]3O)(C4=COC5=C([C@H]41)C=CC(=C5)O)O)O)C
Canonical Smiles
CC1(C2CC3(CC(=O)C(C2C3O)(C4=COC5=C(C41)C=CC(=C5)O)O)O)C
Herb Alias Names
2618-41-9Mirestrol(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one2,3,10bbeta,11,12,12abeta-Hexahydro-1alpha,2beta,4abeta,8-tetrahydroxy-11,11-dimethyl-2,12alpha-methano-1H-benzo[b]naphtho[2,1-d]pyran-4(4aH)-oneSCHEMBL3183639RJKLDOLOCIQYFS-PRTISISMSA-HY-N9510DA-55500XM161777
Molecular Weight
358.140
Molecular Weight
358.4 g/mol
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.927
Quantitative Estimate Of Drug Likeness（Qed）
0.556