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
- 16841
- Core Entity Id
- 21888
- Source Entity Count
- 1
- Preferred Name
- Desmosdumotin a
- Name En
- Pubchem Id
- 503272
- Smiles Canonical
- CC1C(C(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C=O)C(=O)C3=CC=CC=C3
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3580
- Inchikey
- XOYBHGIKQQOETF-SMDDNHRTSA-N
- Inchi
- InChI=1S/C20H18O6/c1-10-16(22)15-18(24)14(17(23)12-7-5-4-6-8-12)11(2)26-20(15)13(9-21)19(10)25-3/h4-9,11,14,22H,1-3H3/t11-,14+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C=O)C(=O)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.9844
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desmosdumotin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Desmosdumotin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Desmosdumotin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Desmosdumotin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desmosdumotin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Desmosdumotin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛叶假鹰爪根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE JIA YING ZHAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Piloseleaf Desmos Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R)-3-benzoyl-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-chromane-8-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-3-benzoyl-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-chromane-8-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-8-carboxaldehyde, 3-benzoyl-3,4-dihydro-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-, (2S,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-8-carboxaldehyde, 3-benzoyl-3,4-dihydro-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-, (2S,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL53855
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL53855
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛叶假鹰爪根MAO YE JIA YING ZHAO GENPiloseleaf Desmos Root(2S,3R)-3-benzoyl-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-chromane-8-carbaldehyde2H-1-Benzopyran-8-carboxaldehyde, 3-benzoyl-3,4-dihydro-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-, (2S,3R)-CHEMBL53855
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023483
Npass
NPC214493
Tcmid
5267
Sym Map
SMIT23517
Pub Chem
503272
Tcmbank
TCMBANKIN044008
Etcm Ingredient
Desmosdumotin A
Itcmdb Generated
ITX-INGREDIENT-41AB959698EDITX-INGREDIENT-AD7C3B142893
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H18O6/c1-10-16(22)15-18(24)14(17(23)12-7-5-4-6-8-12)11(2)26-20(15)13(9-21)19(10)25-3/h4-9,11,14,22H,1-3H3/t11-,14+/m0/s1
Mol Wt
354.3580000000001
Mol Log P
2.984420000000001
Version
v2
In Ch Ikey
XOYBHGIKQQOETF-SMDDNHRTSA-N
Suppress
0
Tcm Name
毛叶假鹰爪根
Tcm Name2
MAO YE JIA YING ZHAO GEN
Mol2 Path
/TCM_database/2007_3d_all/05268.mol2
Reference
685
Num Hdonors
1
Tcm Name En
Piloseleaf Desmos Root
Drug Likeness
0.516
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H](C(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C=O)C(=O)C3=CC=CC=C3
Canonical Smiles
CC1C(C(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C=O)C(=O)C3=CC=CC=C3
Herb Alias Names
CHEMBL53855(2S,3R)-3-benzoyl-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-chromane-8-carbaldehyde2H-1-Benzopyran-8-carboxaldehyde, 3-benzoyl-3,4-dihydro-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-, (2S,3R)-
Molecular Weight
354.110
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.150
Quantitative Estimate Of Drug Likeness（Qed）
0.516