IngredientID 26827

Muricatocin b

C35H64O8

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26827
Core Entity Id: 33011
Source Entity Count: 1
Preferred Name: Muricatocin b
Name En
Pubchem Id: 133072
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])C([H])([H])C([H])([H])[C@]([H])([C@] ([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([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)O[H])O1
Molecular Formula: C35H64O8
Molecular Weight: 612.8890
Inchikey: QAIKIRDKCUWJQV-UHFFFAOYSA-N
Inchi: InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3
Isomeric Smiles: CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(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

Muricatocin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Muricatocin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Muricatocin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Muricatocin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Muricatocin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Muricatocin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Muricatocin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Muricatocin b

Role

preferred

Source

HERB_v2

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

167172-79-4

Role

alias

Source

HERB_v2

Preferred

Name

167172-79-4

Role

alias

Source

itcmdb_public

Preferred

Name

167355-38-6

Role

alias

Source

itcmdb_public

Preferred

Name

167355-38-6

Role

alias

Source

HERB_v2

Preferred

Name

2(5H)-Furanone, 5-methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2(5H)-Furanone, 5-methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-methyl-4-[2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

2-methyl-4-[2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-2(5H)-furanone

Role

alias

Source

itcmdb_public

Preferred

Name

5-Methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-2(5H)-furanone

Role

alias

Source

HERB_v2

Preferred

Name

5-Methyl-3-{2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Methyl-3-{2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20937288

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20937288

Role

alias

Source

HERB_v2

Preferred

Name

Muricatocin A

Role

alias

Source

itcmdb_public

Preferred

Name

Muricatocin A

Role

alias

Source

HERB_v2

Preferred

Name

Muricatocin B

Role

alias

Source

itcmdb_public

Preferred

Name

Muricatocin B

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Muricatocin A刺果番荔枝CI GUO FAN LI ZHIGuanabana167172-79-4167355-38-62(5H)-Furanone, 5-methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-2-methyl-4-[2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one5-Methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-2(5H)-furanone5-Methyl-3-{2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-oneDTXSID20937288

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035961HBIN035962

Npass

NPC280621NPC48338

Tcmid

1507915080

Pub Chem

133072

Tcmbank

TCMBANKIN051416TCMBANKIN051860TCMBANKIN061019

Etcm Ingredient

Muricatocin AMuricatocin B

Itcmdb Generated

ITX-INGREDIENT-1A8A9BCA5051ITX-INGREDIENT-5A235C09681BITX-INGREDIENT-D7A65813D62CITX-INGREDIENT-F3D7578F3700

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3

Mol Wt

612.8890000000007

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])C([H])([H])C([H])([H])[C@]([H])([C@] ([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([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)O[H])O1C([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])C([H])([H])C([H])([H])[C@]([H])([C@]( [H])(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([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)O[H])O1CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O

Mol Log P

6.03210000000001

In Ch Ikey

QAIKIRDKCUWJQV-UHFFFAOYSA-N

Tcm Name

刺果番荔枝

Tcm Name2

CI GUO FAN LI ZHI

Mol2 Path

/TCM_database/2003_3d_all/6063.mol2/TCM_database/2003_3d_all/6064.mol2

Reference

1048

Num Hdonors

Tcm Name En

GuanabanaGuanabana

Drug Likeness

0.059

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O

Canonical Smiles

CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O

Herb Alias Names

Muricatocin B167172-79-42-methyl-4-[2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one5-Methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-2(5H)-furanoneDTXSID20937288167355-38-62(5H)-Furanone, 5-methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-5-Methyl-3-{2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one

Molecular Weight

612.460

Molecular Weight

612.9 g/mol

Molecular Formula

C35H64O8

Molecular Formula

C35H64O8

Molecular Formula

C35H64O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.7830.950

Quantitative Estimate Of Drug Likeness（Qed）

0.064