ITCMDBv1
IngredientID 35652

Trichurusin g

C25H36O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35652
Core Entity Id
42816
Source Entity Count
1
Preferred Name
Trichurusin g
Name En
Pubchem Id
11213052
Smiles Canonical
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=CC=O)C
Molecular Formula
C25H36O7
Molecular Weight
448.5560
Inchikey
PRTVRCOTGRINLU-IQBUOIOOSA-N
Inchi
InChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9-/t19-,20-,21-,22+,25+/m0/s1
Isomeric Smiles
C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C\C=O)/C
Cas Id
Ob Score
Mol Logp
3.0708
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
13
Drug Likeness
0.1930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Trichurusin G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trichurusin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichurusin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛束霉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO SHU MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-((2S,4R,6Z)-4,6-Dimethyl-8-oxooct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-((2S,4R,6Z)-4,6-Dimethyl-8-oxooct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
867183-09-3
Role
alias
Source
HERB_v2
Preferred
No
Name
867183-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:216660
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:216660
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R)-2-[(Z,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-[(Z,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

毛束霉MAO SHU MEI(2R,3R)-2-((2S,4R,6Z)-4,6-Dimethyl-8-oxooct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid867183-09-3CHEBI:216660[(2R,3R)-2-[(Z,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046955
Tcmid
21568
Pub Chem
11213052
Tcmbank
TCMBANKIN041858

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9-/t19-,20-,21-,22+,25+/m0/s1
Mol Wt
448.5560000000003
Mol Log P
3.070800000000002
In Ch Ikey
PRTVRCOTGRINLU-IQBUOIOOSA-N
Tcm Name
毛束霉
Tcm Name2
MAO SHU MEI
Mol2 Path
/TCM_database/2007_3d_all/21584.mol2
Reference
4491
Num Hdonors
2
Drug Likeness
0.193
Num Hacceptors
7
Isomeric Smiles
C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C\C=O)/C
Canonical Smiles
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=CC=O)C
Herb Alias Names
[(2R,3R)-2-[(Z,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate((2R,3R)-2-((Z,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl) (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate(2R,3R)-2-((2S,4R,6Z)-4,6-Dimethyl-8-oxooct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid(2R,3R)-2-[(2S,4R,6Z)-4,6-Dimethyl-8-oxooct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acidCHEBI:216660867183-09-3
Molecular Weight
448.5 g/mol
Molecular Formula
C25H36O7
Num Rotatable Bonds
13