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
- 26417
- Core Entity Id
- 32553
- Source Entity Count
- 1
- Preferred Name
- Mexolide
- Name En
- Pubchem Id
- 54598332
- Smiles Canonical
- CC1=CC(C(CC1)(C)C=CC2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC
- Molecular Formula
- C32H32O8
- Molecular Weight
- 544.6000
- Inchikey
- CAOMNZCNDRTZRQ-OWBHPGMISA-N
- Inchi
- InChI=1S/C32H32O8/c1-18-11-13-32(2,14-12-21-24(36-4)16-23(35-3)19-7-9-27(33)39-30(19)21)22(15-18)29-26(38-6)17-25(37-5)20-8-10-28(34)40-31(20)29/h7-10,12,14-17,22H,11,13H2,1-6H3/b14-12-
- Isomeric Smiles
- CC1=CC(C(CC1)(C)/C=C\C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.4772
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mexolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mexolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mexolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mexolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
77394-21-9
Role
alias
Source
HERB_v2
Preferred
No
Name
77394-21-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-{(Z)-2-[2-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl}-5,7-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-{(Z)-2-[2-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl}-5,7-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30712447
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30712447
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC345712
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC345712
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
77394-21-98-{(Z)-2-[2-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl}-5,7-dimethoxy-2H-1-benzopyran-2-oneDTXSID30712447NSC345712
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035478
Npass
NPC187713
Tcmid
14816
Pub Chem
54598332
Tcmbank
TCMBANKIN009919
Etcm Ingredient
Mexolide
Itcmdb Generated
ITX-INGREDIENT-9AB6BFE16E57
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H32O8/c1-18-11-13-32(2,14-12-21-24(36-4)16-23(35-3)19-7-9-27(33)39-30(19)21)22(15-18)29-26(38-6)17-25(37-5)20-8-10-28(34)40-31(20)29/h7-10,12,14-17,22H,11,13H2,1-6H3/b14-12-
Mol Wt
544.6000000000003
Smiles
CC1=CC(C(CC1)(C)C=CC2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC
Mol Log P
6.477200000000006
In Ch Ikey
CAOMNZCNDRTZRQ-OWBHPGMISA-N
Num Hdonors
0
Drug Likeness
0.193
Num Hacceptors
8
Isomeric Smiles
CC1=CC(C(CC1)(C)/C=C\C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC
Canonical Smiles
CC1=CC(C(CC1)(C)C=CC2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC
Herb Alias Names
77394-21-9DTXSID30712447NSC345712NSC-3457128-{(Z)-2-[2-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl}-5,7-dimethoxy-2H-1-benzopyran-2-one
Molecular Weight
544.210
Molecular Weight
544.6 g/mol
Molecular Formula
C32H32O8
Molecular Formula
C32H32O8
Molecular Formula
C32H32O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.754
Quantitative Estimate Of Drug Likeness（Qed）
0.193