Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10903
- Core Entity Id
- 15283
- Source Entity Count
- 1
- Preferred Name
- Annonacin
- Name En
- Pubchem Id
- 354398
- Smiles Canonical
- CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
- Molecular Formula
- C35H64O7
- Molecular Weight
- 596.8900
- Inchikey
- XNODZYPOIPVPRF-CGWDHHCXSA-N
- Inchi
- InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.0613
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annonacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Annonacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Annonacin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
annonacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-ANNONACIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-ANNONACIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
111035-65-5
Role
alias
Source
HERB_v2
Preferred
No
Name
111035-65-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
40372ET6TM
Role
alias
Source
itcmdb_public
Preferred
No
Name
40372ET6TM
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL67945
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL67945
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20892989
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20892989
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC606194
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC606194
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14666180
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14666180
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-40372ET6TM
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-40372ET6TM
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-ANNONACIN(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one111035-65-540372ET6TMCHEMBL67945DTXSID20892989NSC606194SCHEMBL14666180UNII-40372ET6TM
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016222
Npass
NPC110710
Tcmid
1313
Pub Chem
354398
Tcmbank
TCMBANKIN020334TCMBANKIN061022
Etcm Ingredient
Annonacin
Itcmdb Generated
ITX-INGREDIENT-9CD387A7D0B2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
Mol Wt
596.8900000000007
Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Mol Log P
7.06130000000001
In Ch Ikey
XNODZYPOIPVPRF-CGWDHHCXSA-N
Num Hdonors
4
Drug Likeness
0.062
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Herb Alias Names
111035-65-5(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one40372ET6TMNSC606194UNII-40372ET6TM(+)-ANNONACINCHEMBL67945SCHEMBL14666180DTXSID20892989
Molecular Weight
596.470
Molecular Weight
596.9 g/mol
Molecular Formula
C35H64O7
Molecular Formula
C35H64O7
Molecular Formula
C35H64O7
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.070