Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25913
- Core Entity Id
- 31995
- Source Entity Count
- 1
- Preferred Name
- Mesuein
- Name En
- Pubchem Id
- 42607965
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C28H34O15
- Molecular Weight
- 610.5650
- Inchikey
- FQJQEELCDQKRAJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H34O15/c1-9-3-11(15-7-14(32)19-13(31)5-12(30)6-16(19)40-15)4-17(20(9)33)41-27-25(38)23(36)26(10(2)39-27)43-28-24(37)22(35)21(34)18(8-29)42-28/h3-6,10,15,18,21-31,33-38H,7-8H2,1-2H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1512
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesuein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mesuein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesuein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mesuein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
LMPK12140358
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140358
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LMPK12140358
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034807
Npass
NPC228639
Tcmid
13803
Pub Chem
42607965
Tcmbank
TCMBANKIN026633
Etcm Ingredient
Mesuein
Itcmdb Generated
ITX-INGREDIENT-9E1BD40F15F4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H34O15/c1-9-3-11(15-7-14(32)19-13(31)5-12(30)6-16(19)40-15)4-17(20(9)33)41-27-25(38)23(36)26(10(2)39-27)43-28-24(37)22(35)21(34)18(8-29)42-28/h3-6,10,15,18,21-31,33-38H,7-8H2,1-2H3
Mol Wt
610.5650000000004
Smiles
CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-1.151179999999999
In Ch Ikey
FQJQEELCDQKRAJ-UHFFFAOYSA-N
Num Hdonors
9
Drug Likeness
0.187
Num Hacceptors
15
Isomeric Smiles
CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
LMPK12140358
Molecular Weight
610.190
Molecular Weight
610.6 g/mol
Molecular Formula
C28H34O15
Molecular Formula
C28H34O15
Molecular Formula
C28H34O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.042
Quantitative Estimate Of Drug Likeness（Qed）
0.187