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
- 26833
- Core Entity Id
- 33017
- Source Entity Count
- 1
- Preferred Name
- Muricin e
- Name En
- Pubchem Id
- 11092987
- Smiles Canonical
- CCCCCCCC(C(CCCCCC(C1CCC(O1)CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O
- Molecular Formula
- C33H60O7
- Molecular Weight
- 568.8360
- Inchikey
- ZJOXRHQHOYSIEO-SWOVDYHRSA-N
- Inchi
- InChI=1S/C33H60O7/c1-3-4-5-7-13-18-29(35)30(36)19-14-10-15-20-31(37)32-22-21-28(40-32)17-12-9-6-8-11-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3/t25-,27+,28+,29?,30?,31-,32-/m0/s1
- Isomeric Smiles
- CCCCCCCC(C(CCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2811
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.0800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Muricin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Muricin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Muricin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Muricin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
刺果番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guanabana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-4-((2R)-2-hydroxy-9-((2R,5S)-5-((1S)-1,7,8-trihydroxypentadecyl)oxolan-2-yl)nonyl)-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-((2R)-2-hydroxy-9-((2R,5S)-5-((1S)-1,7,8-trihydroxypentadecyl)oxolan-2-yl)nonyl)-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
358722-30-2
Role
alias
Source
HERB_v2
Preferred
No
Name
358722-30-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:171723
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:171723
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL447464
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL447464
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5346751
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5346751
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺果番荔枝CI GUO FAN LI ZHIGuanabana(2S)-4-((2R)-2-hydroxy-9-((2R,5S)-5-((1S)-1,7,8-trihydroxypentadecyl)oxolan-2-yl)nonyl)-2-methyl-2H-furan-5-one(2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one358722-30-2CHEBI:171723CHEMBL447464SCHEMBL5346751
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035968
Npass
NPC234080
Tcmid
15086
Pub Chem
11092987
Tcmbank
TCMBANKIN037391
Etcm Ingredient
Muricin E
Itcmdb Generated
ITX-INGREDIENT-5E6BE119094D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H60O7/c1-3-4-5-7-13-18-29(35)30(36)19-14-10-15-20-31(37)32-22-21-28(40-32)17-12-9-6-8-11-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3/t25-,27+,28+,29?,30?,31-,32-/m0/s1
Mol Wt
568.8360000000006
Mol Log P
6.28110000000001
In Ch Ikey
ZJOXRHQHOYSIEO-SWOVDYHRSA-N
Tcm Name
刺果番荔枝
Tcm Name2
CI GUO FAN LI ZHI
Mol2 Path
/TCM_database/2007_3d_all/15094.mol2
Reference
3067
Num Hdonors
4
Tcm Name En
Guanabana
Drug Likeness
0.08
Num Hacceptors
7
Isomeric Smiles
CCCCCCCC(C(CCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
Canonical Smiles
CCCCCCCC(C(CCCCCC(C1CCC(O1)CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Herb Alias Names
(2S)-4-((2R)-2-hydroxy-9-((2R,5S)-5-((1S)-1,7,8-trihydroxypentadecyl)oxolan-2-yl)nonyl)-2-methyl-2H-furan-5-one(2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-oneCHEMBL447464SCHEMBL5346751CHEBI:171723(2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one358722-30-2
Molecular Weight
568.430
Molecular Weight
568.8 g/mol
Molecular Formula
C33H60O7
Molecular Formula
C33H60O7
Num Rotatable Bonds
24
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.086