IngredientID 10899

Annomontacin

C37H68O7

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10899
Core Entity Id: 15278
Source Entity Count: 1
Preferred Name: Annomontacin
Name En
Pubchem Id: 132076
Smiles Canonical: CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Molecular Formula: C37H68O7
Molecular Weight: 624.9440
Inchikey: ALYPJDVVTYTPDW-UHFFFAOYSA-N
Inchi: InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3
Isomeric Smiles: CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Cas Id
Ob Score
Mol Logp: 7.8415
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 28
Drug Likeness: 0.0520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Annomontacin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Annomontacin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Annomontacin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

annomontacin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

137550-92-6

Role

alias

Source

HERB_v2

Preferred

Name

137550-92-6

Role

alias

Source

itcmdb_public

Preferred

Name

2(5H)-Furanone, 5-methyl-3-(2,8,15-trihydroxy-15-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)pentadecyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(5H)-Furanone, 5-methyl-3-(2,8,15-trihydroxy-15-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)pentadecyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-uran-5-one

Role

alias

Source

HERB_v2

Preferred

Name

2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-uran-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Methyl-3-{2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}furan-2(5H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Methyl-3-{2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}furan-2(5H)-one

Role

alias

Source

HERB_v2

Preferred

Name

Annomutacin

Role

alias

Source

itcmdb_public

Preferred

Name

Annomutacin

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:170877

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:170877

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00929828

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00929828

Role

alias

Source

itcmdb_public

Preferred

Name

Cis-annomontacin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cis-Annomontacin

Role

preferred

Source

TCMBank

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

(2S)-2-methyl-4-((2R,15S)-2,8,15-trihydroxy-15-((2S,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)pentadecyl)-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

422508-84-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL110442

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

137550-92-62(5H)-Furanone, 5-methyl-3-(2,8,15-trihydroxy-15-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)pentadecyl)-2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-uran-5-one5-Methyl-3-{2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}furan-2(5H)-oneAnnomutacinCHEBI:170877DTXSID00929828Cis-annomontacin刺果番荔枝CI GUO FAN LI ZHIGuanabana(2S)-2-methyl-4-((2R,15S)-2,8,15-trihydroxy-15-((2S,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)pentadecyl)-2H-furan-5-one(2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one422508-84-7CHEMBL110442

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN016217HBIN020811

Npass

NPC1083

Tcmid

13071308

Pub Chem

1320764459334211028548

Tcmbank

TCMBANKIN040089TCMBANKIN045088

Etcm Ingredient

Annomontacincis-Annomontacin

Itcmdb Generated

ITX-INGREDIENT-972D57E1E46DITX-INGREDIENT-77076FC56C50

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3

Mol Wt

624.9440000000008

Smiles

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

Mol Log P

7.841500000000005

In Ch Ikey

ALYPJDVVTYTPDW-UHFFFAOYSA-N

Tcm Name

刺果番荔枝

Tcm Name2

CI GUO FAN LI ZHI

Mol2 Path

/TCM_database/2007_3d_all/01307.mol2

Reference

4617, 4775, 4782

Num Hdonors

Tcm Name En

Guanabana

Drug Likeness

0.052

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

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

Herb Alias Names

Annomutacin137550-92-62-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-oneDTXSID00929828CHEBI:1708772(5H)-Furanone, 5-methyl-3-(2,8,15-trihydroxy-15-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)pentadecyl)-2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-uran-5-one5-Methyl-3-{2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}furan-2(5H)-one

Molecular Weight

624.500

Molecular Weight

624.9 g/mol

Molecular Formula

C37H68O7

Molecular Formula

C37H68O7

Molecular Formula

C37H68O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.880

Quantitative Estimate Of Drug Likeness（Qed）

0.059