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
- 10898
- Core Entity Id
- 15277
- Source Entity Count
- 1
- Preferred Name
- Annomonicin
- Name En
- Pubchem Id
- 21674082
- Smiles Canonical
- CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O
- Molecular Formula
- C35H64O8
- Molecular Weight
- 612.8890
- Inchikey
- XSUSTMTXAXHLDT-VMKMKWRQSA-N
- Inchi
- InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-20-31(39)33-21-22-34(43-33)32(40)25-30(38)17-14-13-16-28(36)18-15-19-29(37)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(CCCCC(CCCC(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
Annomonicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Annomonicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Annomonicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
annomonicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
128741-22-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
128741-22-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-4-((13S)-2,6,11,13-tetrahydroxy-13-((2S,5S)-5-((1S)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-4-[(13S)-2,6,11,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451655
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451655
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
128741-22-02-methyl-4-((13S)-2,6,11,13-tetrahydroxy-13-((2S,5S)-5-((1S)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one2-methyl-4-[(13S)-2,6,11,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-oneCHEMBL451655
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016216
Npass
NPC178215
Tcmid
1306
Pub Chem
21674082
Tcmbank
TCMBANKIN011848
Etcm Ingredient
Annomonicin
Itcmdb Generated
ITX-INGREDIENT-B6CDB731FCEF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-20-31(39)33-21-22-34(43-33)32(40)25-30(38)17-14-13-16-28(36)18-15-19-29(37)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(CC(CCCCC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Mol Log P
6.03210000000001
In Ch Ikey
XSUSTMTXAXHLDT-VMKMKWRQSA-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(CCCCC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Canonical Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Herb Alias Names
2-methyl-4-((13S)-2,6,11,13-tetrahydroxy-13-((2S,5S)-5-((1S)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one2-methyl-4-[(13S)-2,6,11,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-oneCHEMBL451655128741-22-0
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)
0.765
Quantitative Estimate Of Drug Likeness（Qed）
0.064