ITCMDBv1
IngredientID 14641

Cis-annomuricin

C35H64O7

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14641
Core Entity Id
19438
Source Entity Count
1
Preferred Name
Cis-annomuricin
Name En
Pubchem Id
393471
Smiles Canonical
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1([H])O[C@@]([H])([C@]([H])(O[H])C([H])([H]) C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C2=C([H])[C@]([H])(C([H])([H])[H])OC2=O)O[H])O[H])C([H])([H])C1([H])[H]
Molecular Formula
C35H64O7
Molecular Weight
596.8900
Inchikey
XNODZYPOIPVPRF-ZDTLKTIVSA-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
Cis-annomuricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-annomuricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-Annomuricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-Annomuricin
Role
preferred
Source
ETCM_v2
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
CHEMBL1992986
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1992986
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_034159
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_034159
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC695404
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC695404
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

刺果番荔枝CI GUO FAN LI ZHIGuanabanaCHEMBL1992986NCI60_034159NSC695404

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020812
Tcmid
1310
Pub Chem
393471
Tcmbank
TCMBANKIN055107
Etcm Ingredient
cis-Annomuricin
Itcmdb Generated
ITX-INGREDIENT-30492C6E6CECITX-INGREDIENT-6BF0874C8435

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
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1([H])O[C@@]([H])([C@]([H])(O[H])C([H])([H]) C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C2=C([H])[C@]([H])(C([H])([H])[H])OC2=O)O[H])O[H])C([H])([H])C1([H])[H]
Mol Log P
7.06130000000001
In Ch Ikey
XNODZYPOIPVPRF-ZDTLKTIVSA-N
Tcm Name
刺果番荔枝
Tcm Name2
CI GUO FAN LI ZHI
Mol2 Path
/TCM_database/2003_3d_all/501.mol2
Reference
1062
Num Hdonors
4
Tcm Name En
Guanabana
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
CHEMBL1992986NSC695404NSC-695404NCI60_034159
Molecular Weight
596.470
Molecular Formula
C35H64O7
Molecular Formula
C35H64O7
Molecular Formula
C35H64O7
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.659
Quantitative Estimate Of Drug Likeness（Qed）
0.070