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
- 25909
- Core Entity Id
- 31990
- Source Entity Count
- 1
- Preferred Name
- Mesuanic acid
- Name En
- Pubchem Id
- 101277421
- Smiles Canonical
- CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(=C(C)C)CCC(C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
- Molecular Formula
- C35H46O6
- Molecular Weight
- 562.7470
- Inchikey
- NZOISPAPLOZNLH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H46O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-13,16,20,23-24,27,39H,14-15,17-19H2,1-8H3,(H,36,37)
- Isomeric Smiles
- CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(=C(C)C)CCC(C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 8.0231
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesuanic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesuanic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mesuanic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mesuanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
mesuanicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
mesuanicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034803
Tcmid
1379931518
Pub Chem
101277421
Tcmbank
TCMBANKIN001298
Etcm Ingredient
Mesuanic acid
Itcmdb Generated
ITX-INGREDIENT-78FDD0529011
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H46O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-13,16,20,23-24,27,39H,14-15,17-19H2,1-8H3,(H,36,37)
Mol Wt
562.7470000000004
Smiles
CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(=C(C)C)CCC(C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
Mol Log P
8.023100000000008
In Ch Ikey
NZOISPAPLOZNLH-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.265
Num Hacceptors
5
Isomeric Smiles
CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(=C(C)C)CCC(C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
Canonical Smiles
CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(=C(C)C)CCC(C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
Molecular Weight
562.330
Molecular Weight
562.7 g/mol
Molecular Formula
C35H46O6
Molecular Formula
C35H46O6
Molecular Formula
C35H46O6
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.171