IngredientID 26825

Muricatetrocin b

C26H46O7

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26825
Core Entity Id: 33008
Source Entity Count: 1
Preferred Name: Muricatetrocin b
Name En
Pubchem Id: 393472
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@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(O [H])[C@@]1([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])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C2=C([H])[C@]([H])(C([H])([H])[H])OC2=O)O1
Molecular Formula: C26H46O7
Molecular Weight: 470.6470
Inchikey: CTUPPWQYDNGORK-UHFFFAOYSA-N
Inchi: InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3
Isomeric Smiles: CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O
Cas Id
Ob Score
Mol Logp: 3.5504
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 17
Drug Likeness: 0.1900
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Muricatetrocin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Muricatetrocin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Muricatetrocin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Muricatetrocin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

刺果番荔枝

Role

TCM_name

Source

TCMBank

Preferred

Name

CI GUO FAN LI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Guanabana

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-(2-hydroxy-6-(5-(1,4,5-trihydroxyundecyl)oxolan-2-yl)hexyl)-5-methyl-5h-furan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-(2-hydroxy-6-(5-(1,4,5-trihydroxyundecyl)oxolan-2-yl)hexyl)-5-methyl-5h-furan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

ACETOGENINS

Role

alias

Source

itcmdb_public

Preferred

Name

ACETOGENINS

Role

alias

Source

HERB_v2

Preferred

Name

Acetogenin Compounds

Role

alias

Source

HERB_v2

Preferred

Name

Acetogenin Compounds

Role

alias

Source

itcmdb_public

Preferred

Name

Annonaceous Acetogenins

Role

alias

Source

itcmdb_public

Preferred

Name

Annonaceous Acetogenins

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL381502

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL381502

Role

alias

Source

HERB_v2

Preferred

Name

NSC695405

Role

alias

Source

HERB_v2

Preferred

Name

NSC695405

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

刺果番荔枝CI GUO FAN LI ZHIGuanabana3-(2-hydroxy-6-(5-(1,4,5-trihydroxyundecyl)oxolan-2-yl)hexyl)-5-methyl-5h-furan-2-one4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-oneACETOGENINSAcetogenin CompoundsAnnonaceous AcetogeninsCHEMBL381502NSC695405

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035959

Npass

NPC158924

Tcmid

15077

Pub Chem

393472

Tcmbank

TCMBANKIN051859TCMBANKIN061017

Etcm Ingredient

Muricatetrocin B

Itcmdb Generated

ITX-INGREDIENT-1A5DC1E30399ITX-INGREDIENT-60EA6CE6E11B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3

Mol Wt

470.6470000000002

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@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(O [H])[C@@]1([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])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C2=C([H])[C@]([H])(C([H])([H])[H])OC2=O)O1CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O

Mol Log P

3.550400000000005

In Ch Ikey

CTUPPWQYDNGORK-UHFFFAOYSA-N

Tcm Name

刺果番荔枝

Tcm Name2

CI GUO FAN LI ZHI

Mol2 Path

/TCM_database/2003_3d_all/6061.mol2

Reference

1550, 3067

Num Hdonors

Tcm Name En

Guanabana

Drug Likeness

0.19

Num Hacceptors

Isomeric Smiles

CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O

Canonical Smiles

CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O

Herb Alias Names

ACETOGENINS4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one3-(2-hydroxy-6-(5-(1,4,5-trihydroxyundecyl)oxolan-2-yl)hexyl)-5-methyl-5h-furan-2-one3-{2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl}-5-methyl-5h-furan-2-oneAcetogenin CompoundsNSC695405Annonaceous AcetogeninsCHEMBL381502NSC-695405

Molecular Weight

596.470

Molecular Weight

596.9 g/mol

Molecular Formula

C35H64O7

Molecular Formula

C35H64O7

Molecular Formula

C26H46O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.916

Quantitative Estimate Of Drug Likeness（Qed）

0.070