IngredientID 15252

Corossoline

C35H64O6

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15252
Core Entity Id: 20119
Source Entity Count: 1
Preferred Name: Corossoline
Name En
Pubchem Id: 11071966
Smiles Canonical: CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCCCC2=CC(OC2=O)C)O)O)O
Molecular Formula: C35H64O6
Molecular Weight: 580.8910
Inchikey: GBNCDYGXXWZSAO-YZDQYAEISA-N
Inchi: InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1
Isomeric Smiles: CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC2=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

Corossoline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Corossoline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Corossoline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

corossoline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S)-4-[(8R,13R)-8,13-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-[(8R,13R)-8,13-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

(5S)-3-[(8R,13R)-8,13-Dihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone

Role

alias

Source

HERB_v2

Preferred

Name

(5S)-3-[(8R,13R)-8,13-Dihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone

Role

alias

Source

itcmdb_public

Preferred

Name

133352-34-8

Role

alias

Source

HERB_v2

Preferred

Name

133352-34-8

Role

alias

Source

itcmdb_public

Preferred

Name

2(5H)-Furanone, 3-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-, (5S)-

Role

alias

Source

HERB_v2

Preferred

Name

2(5H)-Furanone, 3-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-, (5S)-

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50004703

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50004703

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:176141

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:176141

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL445024

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL445024

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801103766

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801103766

Role

alias

Source

itcmdb_public

Preferred

Name

金屏哥纳香;刺果番荔枝

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN PING GE NA XIANG;CI GUO FAN LI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Leiocarpus Goniothalamus;Guanabana

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S)-4-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one(5S)-3-[(8R,13R)-8,13-Dihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone133352-34-82(5H)-Furanone, 3-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-, (5S)-BDBM50004703CHEBI:176141CHEMBL445024DTXSID801103766金屏哥纳香;刺果番荔枝JIN PING GE NA XIANG;CI GUO FAN LI ZHILeiocarpus Goniothalamus;Guanabana

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021524

Npass

NPC131002

Tcmid

4089

Pub Chem

11071966

Tcmbank

TCMBANKIN032267TCMBANKIN050861

Etcm Ingredient

Corossoline

Itcmdb Generated

ITX-INGREDIENT-75154E0E852CITX-INGREDIENT-0EE86A2EAD2E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1

Mol Wt

580.8910000000006

Smiles

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCCCC2=CC(OC2=O)C)O)O)O

Mol Log P

8.090500000000006

In Ch Ikey

GBNCDYGXXWZSAO-YZDQYAEISA-N

Tcm Name

金屏哥纳香;刺果番荔枝

Tcm Name2

JIN PING GE NA XIANG;CI GUO FAN LI ZHI

Mol2 Path

/TCM_database/2003_3d_all/1647.mol2

Reference

420, 3067

Num Hdonors

Tcm Name En

Leiocarpus Goniothalamus;Guanabana

Drug Likeness

0.071

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O

Canonical Smiles

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCCCC2=CC(OC2=O)C)O)O)O

Herb Alias Names

133352-34-8CHEMBL445024CHEBI:176141DTXSID801103766BDBM50004703(2S)-4-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one(5S)-3-[(8R,13R)-8,13-Dihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone2(5H)-Furanone, 3-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-, (5S)-

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)

0.478

Quantitative Estimate Of Drug Likeness（Qed）

0.082