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
- 35342
- Core Entity Id
- 42472
- Source Entity Count
- 1
- Preferred Name
- Tomenin
- Name En
- Pubchem Id
- 5321970
- Smiles Canonical
- COC1=C(C(=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O)OC
- Molecular Formula
- C17H20O10
- Molecular Weight
- 384.3370
- Inchikey
- DHNNEMKGTXETQO-HFVZKWEFSA-N
- Inchi
- InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1
- Isomeric Smiles
- COC1=C(C(=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.0111
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tomenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tomenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tomenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tomenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28446-08-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
28446-08-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(I(2)-D-Glucopyranosyloxy)-6,7-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(I(2)-D-Glucopyranosyloxy)-6,7-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191610
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191610
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601181798
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601181798
Role
alias
Source
itcmdb_public
Preferred
No
Name
XT163804
Role
alias
Source
HERB_v2
Preferred
No
Name
XT163804
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
28446-08-45-(I(2)-D-Glucopyranosyloxy)-6,7-dimethoxy-2H-1-benzopyran-2-one6,7-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-oneCHEBI:191610DTXSID601181798XT163804
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046528
Tcmid
21420
Pub Chem
532197073981752
Tcmbank
TCMBANKIN020450
Etcm Ingredient
Tomenin
Itcmdb Generated
ITX-INGREDIENT-CBA91CABA4B3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1
Mol Wt
384.3370000000001
Smiles
COC1=C(C(=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O)OC
Mol Log P
-1.011100000000001
In Ch Ikey
DHNNEMKGTXETQO-HFVZKWEFSA-N
Num Hdonors
4
Drug Likeness
0.473
Num Hacceptors
10
Isomeric Smiles
COC1=C(C(=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC
Canonical Smiles
COC1=C(C(=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O)OC
Herb Alias Names
28446-08-4CHEBI:191610DTXSID6011817986,7-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-oneXT1638045-(I(2)-D-Glucopyranosyloxy)-6,7-dimethoxy-2H-1-benzopyran-2-one
Molecular Weight
384.110
Molecular Weight
384.3 g/mol
Molecular Formula
C17H20O10
Molecular Formula
C17H20O10
Molecular Formula
C17H20O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.473