IngredientID 26838

Murisolin

C35H64O6

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26838
Core Entity Id: 33023
Source Entity Count: 1
Preferred Name: Murisolin
Name En
Pubchem Id: 11399084
Smiles Canonical: CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O
Molecular Formula: C35H64O6
Molecular Weight: 580.8910
Inchikey: PYNFAPLXMQHUNR-YZDQYAEISA-N
Inchi: InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1
Isomeric Smiles: CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O
Cas Id
Ob Score
Mol Logp: 8.0905
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 26
Drug Likeness: 0.0710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Murisolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Murisolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Murisolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

murisolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Murisolin

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Murisolin

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

129683-96-1

Role

alias

Source

HERB_v2

Preferred

Name

129683-96-1

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:176139

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:176139

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL81089

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL81089

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401317589

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401317589

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL13144123

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL13144123

Role

alias

Source

itcmdb_public

Preferred

Name

金平哥纳香;金屏哥纳香;刺果番荔枝;牛心番荔枝

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN PING GE NA XIANG;NIU XIN FAN LI ZHI;CI GUO FAN LI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Leiocarpus Goniothalamus ;BuIIocksheart CustardappIe;Guanabana

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Murisolin(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one129683-96-1CHEBI:176139CHEMBL81089DTXSID401317589SCHEMBL13144123金平哥纳香;金屏哥纳香;刺果番荔枝;牛心番荔枝JIN PING GE NA XIANG;NIU XIN FAN LI ZHI;CI GUO FAN LI ZHILeiocarpus Goniothalamus ;BuIIocksheart CustardappIe;Guanabana

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035973

Tcmid

15091

Pub Chem

11399084

Tcmbank

TCMBANKIN023980TCMBANKIN056702

Etcm Ingredient

Murisolin

Itcmdb Generated

ITX-INGREDIENT-53F5A65D81C3ITX-INGREDIENT-1DA604FF846D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1

Mol Wt

580.8910000000006

Smiles

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O

Mol Log P

8.090500000000006

In Ch Ikey

PYNFAPLXMQHUNR-YZDQYAEISA-N

Tcm Name

金平哥纳香;金屏哥纳香;刺果番荔枝;牛心番荔枝

Tcm Name2

JIN PING GE NA XIANG;NIU XIN FAN LI ZHI;CI GUO FAN LI ZHI

Mol2 Path

/TCM_database/2003_3d_all/6066.mol2

Reference

420, 432

Num Hdonors

Tcm Name En

Leiocarpus Goniothalamus ;BuIIocksheart CustardappIe;Guanabana

Drug Likeness

0.071

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O

Canonical Smiles

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O

Herb Alias Names

(+)-Murisolin129683-96-1CHEMBL81089SCHEMBL13144123CHEBI:176139DTXSID401317589(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one

Molecular Weight

580.470

Molecular Weight

580.9 g/mol

Molecular Formula

C35H64O6

Molecular Formula

C35H64O6

Molecular Formula

C35H64O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.287

Quantitative Estimate Of Drug Likeness（Qed）

0.082