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
- 26828
- Core Entity Id
- 33012
- Source Entity Count
- 1
- Preferred Name
- Muricatocin c
- Name En
- Pubchem Id
- 44584147
- Smiles Canonical
- CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
- Molecular Formula
- C35H64O8
- Molecular Weight
- 612.8890
- Inchikey
- QAIKIRDKCUWJQV-GHRGOOLJSA-N
- Inchi
- InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30+,31+,32+,33+,34+/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H](C[C@@H](CCCCC[C@H](CC2=C[C@@H](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
Muricatocin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Muricatocin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Muricatocin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
muricatocin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-methyl-4-((2R,8R,10R,13R)-2,8,10,13-tetrahydroxy-13-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-methyl-4-((2R,8R,10R,13R)-2,8,10,13-tetrahydroxy-13-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
167355-40-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
167355-40-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509876
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509876
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-methyl-4-((2R,8R,10R,13R)-2,8,10,13-tetrahydroxy-13-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one167355-40-0CHEMBL509876
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035963
Npass
NPC488628
Tcmid
15081
Pub Chem
44584147
Tcmbank
TCMBANKIN021352
Etcm Ingredient
Muricatocin C
Itcmdb Generated
ITX-INGREDIENT-8AFB32C1F159
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30+,31+,32+,33+,34+/m0/s1
Mol Wt
612.8890000000007
Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Mol Log P
6.03210000000001
In Ch Ikey
QAIKIRDKCUWJQV-GHRGOOLJSA-N
Num Hdonors
5
Drug Likeness
0.059
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H](C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O
Canonical Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Herb Alias Names
(2S)-2-methyl-4-((2R,8R,10R,13R)-2,8,10,13-tetrahydroxy-13-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one(2S)-2-methyl-4-[(2R,8R,10R,13R)-2,8,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-oneCHEMBL509876167355-40-0
Molecular Weight
612.460
Molecular Weight
612.9 g/mol
Molecular Formula
C35H64O8
Molecular Formula
C35H64O8
Molecular Formula
C35H64O8
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.064