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
- 26836
- Core Entity Id
- 33021
- Source Entity Count
- 1
- Preferred Name
- Muricin h
- Name En
- Pubchem Id
- 10076949
- Smiles Canonical
- CCCCCCCC(C(CCCCC(C1CCC(O1)CCCCCCCCCCCCC2=CC(OC2=O)C)O)O)O
- Molecular Formula
- C35H64O6
- Molecular Weight
- 580.8910
- Inchikey
- LZWAOCORLSBLAU-NNYZDBJVSA-N
- Inchi
- InChI=1S/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31?,32?,33+,34+/m0/s1
- Isomeric Smiles
- CCCCCCCC(C(CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0905
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Muricin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Muricin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Muricin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
muricin h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-uran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-uran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176140
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176140
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL108687
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL108687
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-uran-5-oneCHEBI:176140CHEMBL108687
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035971
Tcmid
15089
Pub Chem
1007694975072253
Tcmbank
TCMBANKIN037289
Etcm Ingredient
Muricin H
Itcmdb Generated
ITX-INGREDIENT-DFAEFB59E48F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31?,32?,33+,34+/m0/s1
Mol Wt
580.8910000000006
Smiles
CCCCCCCC(C(CCCCC(C1CCC(O1)CCCCCCCCCCCCC2=CC(OC2=O)C)O)O)O
Mol Log P
8.090500000000006
In Ch Ikey
LZWAOCORLSBLAU-NNYZDBJVSA-N
Mol2 Path
/TCM_database/2007_3d_all/15097.mol2
Reference
4617
Num Hdonors
3
Drug Likeness
0.071
Num Hacceptors
6
Isomeric Smiles
CCCCCCCC(C(CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O
Canonical Smiles
CCCCCCCC(C(CCCCC(C1CCC(O1)CCCCCCCCCCCCC2=CC(OC2=O)C)O)O)O
Herb Alias Names
CHEMBL108687CHEBI:176140(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-uran-5-one
Molecular Weight
580.470
Molecular Weight
580.9 g/mol
Molecular Formula
C35H64O6
Molecular Formula
C35H64O6
Molecular Formula
C35H64O6
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.296
Quantitative Estimate Of Drug Likeness（Qed）
0.082