Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25980
- Core Entity Id
- 32070
- Source Entity Count
- 1
- Preferred Name
- Methyl 16-epiquillate
- Name En
- Pubchem Id
- 5319631
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)OC)C
- Molecular Formula
- C31H48O5
- Molecular Weight
- 500.7200
- Inchikey
- ZCHCDZMEGXJDKA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H48O5/c1-26(2)14-15-31(25(35)36-7)20(16-26)19-8-9-22-27(3)12-11-23(33)28(4,18-32)21(27)10-13-29(22,5)30(19,6)17-24(31)34/h8,18,20-24,33-34H,9-17H2,1-7H3
- Isomeric Smiles
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4718
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 16-Epiquillate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 16-epiquillate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 16-epiquillate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 16-epiquillate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl 16-epiquillate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034890
Npass
NPC60651
Tcmid
14394
Sym Map
SMIT25357
Pub Chem
5319631
Tcmbank
TCMBANKIN022225
Etcm Ingredient
Methyl 16-epiquillate
Itcmdb Generated
ITX-INGREDIENT-F44CE94EFAC6ITX-INGREDIENT-F6B9523E3D8C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H48O5/c1-26(2)14-15-31(25(35)36-7)20(16-26)19-8-9-22-27(3)12-11-23(33)28(4,18-32)21(27)10-13-29(22,5)30(19,6)17-24(31)34/h8,18,20-24,33-34H,9-17H2,1-7H3
Mol Wt
500.7200000000003
Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)OC)C
Mol Log P
5.471800000000006
Version
v2
In Ch Ikey
ZCHCDZMEGXJDKA-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.298
Num Hacceptors
5
Isomeric Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)OC)C
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)OC)C
Molecular Weight
500.350
Molecular Formula
C31H48O5
Molecular Formula
C31H48O5
Molecular Formula
C31H48O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.298