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
- 26826
- Core Entity Id
- 33009
- Source Entity Count
- 1
- Preferred Name
- Muricatin b
- Name En
- Muricatin B
- Pubchem Id
- 102149675
- Smiles Canonical
- CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
- Molecular Formula
- C35H64O8
- Molecular Weight
- 612.8890
- Inchikey
- FGCDKPLSSBIFSL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-16-19-31(38)34(40)32(39)22-21-30(37)33-23-20-29(43-33)18-15-13-14-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.0321
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Muricatin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Muricatin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Muricatin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
muricatin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
160262-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
160262-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 3-[2-hydroxy-7-[tetrahydro-5-(1,4,5,6-tetrahydroxynonadecyl)-2-furanyl]heptyl]-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 3-[2-hydroxy-7-[tetrahydro-5-(1,4,5,6-tetrahydroxynonadecyl)-2-furanyl]heptyl]-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701111099
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701111099
Role
alias
Source
itcmdb_public
Preferred
No
Name
Muricatin B?
Role
alias
Source
itcmdb_public
Preferred
No
Name
Muricatin B?
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
160262-49-72(5H)-Furanone, 3-[2-hydroxy-7-[tetrahydro-5-(1,4,5,6-tetrahydroxynonadecyl)-2-furanyl]heptyl]-5-methyl-DTXSID701111099Muricatin B?
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035960
Tcmid
15078
Pub Chem
102149675
Tcmbank
TCMBANKIN035195
Etcm Ingredient
Muricatin B
Itcmdb Generated
ITX-INGREDIENT-97CFB4ADBD6C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-16-19-31(38)34(40)32(39)22-21-30(37)33-23-20-29(43-33)18-15-13-14-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3
Mol Wt
612.8890000000007
Smiles
CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Mol Log P
6.03210000000001
In Ch Ikey
FGCDKPLSSBIFSL-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.059
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Canonical Smiles
CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Herb Alias Names
160262-49-7Muricatin B?DTXSID7011110992(5H)-Furanone, 3-[2-hydroxy-7-[tetrahydro-5-(1,4,5,6-tetrahydroxynonadecyl)-2-furanyl]heptyl]-5-methyl-
Molecular Weight
564.350
Molecular Weight
612.9 g/mol
Molecular Formula
C28H52O11
Molecular Formula
C35H64O8
Molecular Formula
C35H64O8
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.112