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
- 14861
- Core Entity Id
- 19683
- Source Entity Count
- 1
- Preferred Name
- Cleomiscosin d
- Name En
- Pubchem Id
- 13965876
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO
- Molecular Formula
- C21H20O9
- Molecular Weight
- 416.3820
- Inchikey
- IXSZNNRKGDOXQI-YJBOKZPZSA-N
- Inchi
- InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.3978
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cleomiscosin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cleomiscosin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cleomiscosin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cleomiscosin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛果槭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GUO QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nikoo Maple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL256915
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL256915
Role
alias
Source
HERB_v2
Preferred
No
Name
Clemiscosin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clemiscosin D
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10098437
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10098437
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛果槭MAO GUO QINikoo Maple(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-oneCHEMBL256915Clemiscosin DSCHEMBL10098437
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021105
Npass
NPC21184
Tcmid
3832
Pub Chem
13965876
Tcmbank
TCMBANKIN042653
Etcm Ingredient
Cleomiscosin D
Itcmdb Generated
ITX-INGREDIENT-94861A4CFF2A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1
Mol Wt
416.3820000000002
Mol Log P
2.3978
In Ch Ikey
IXSZNNRKGDOXQI-YJBOKZPZSA-N
Tcm Name
毛果槭
Tcm Name2
MAO GUO QI
Mol2 Path
/TCM_database/2007_3d_all/03832.mol2
Reference
3088, 4304
Num Hdonors
2
Tcm Name En
Nikoo Maple
Drug Likeness
0.605
Num Hacceptors
9
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO
Herb Alias Names
Clemiscosin DCHEMBL256915SCHEMBL10098437(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Molecular Weight
416.110
Molecular Weight
416.4 g/mol
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.289
Quantitative Estimate Of Drug Likeness（Qed）
0.605