ITCMDBv1
IngredientID 35649

Trichurusin d

C25H38O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35649
Core Entity Id
42813
Source Entity Count
1
Preferred Name
Trichurusin d
Name En
Pubchem Id
11751307
Smiles Canonical
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=C)C(C)O
Molecular Formula
C25H38O7
Molecular Weight
450.5720
Inchikey
QRWBFJVOYWUREI-OHSCEGBASA-N
Inchi
InChI=1S/C25H38O7/c1-16(14-21(15-27)10-11-26)6-8-23(29)31-22-7-9-24(30)32-25(22)19(4)13-17(2)12-18(3)20(5)28/h6-9,14,17,19-22,25-28H,3,10-13,15H2,1-2,4-5H3/b8-6+,16-14+/t17-,19-,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)CC(=C)C(C)O
Cas Id
Ob Score
Mol Logp
2.8626
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
13
Drug Likeness
0.1710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Trichurusin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trichurusin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichurusin d
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)-7-Hydroxy-4-methyl-6-methylideneoctan-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)-7-Hydroxy-4-methyl-6-methylideneoctan-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
867183-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
867183-06-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:198593
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:198593
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-[(2S,4R)-7-hydroxy-4-methyl-6-methylideneoctan-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
Name
[(2R,3R)-2-[(2S,4R)-7-hydroxy-4-methyl-6-methylideneoctan-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
trichurusin i
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

毛束霉MAO SHU MEI(2R,3R)-2-((2S,4R)-7-Hydroxy-4-methyl-6-methylideneoctan-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid867183-06-0CHEBI:198593[(2R,3R)-2-[(2S,4R)-7-hydroxy-4-methyl-6-methylideneoctan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoatetrichurusin i

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046952HBIN046957
Tcmid
2156521570
Pub Chem
11751307
Tcmbank
TCMBANKIN040546TCMBANKIN059320

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H38O7/c1-16(14-21(15-27)10-11-26)6-8-23(29)31-22-7-9-24(30)32-25(22)19(4)13-17(2)12-18(3)20(5)28/h6-9,14,17,19-22,25-28H,3,10-13,15H2,1-2,4-5H3/b8-6+,16-14+/t17-,19-,20?,21-,22+,25+/m0/s1
Mol Wt
450.5720000000003
Smiles
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=C)C(C)O
Mol Log P
2.862600000000002
In Ch Ikey
QRWBFJVOYWUREI-OHSCEGBASA-N
Tcm Name
毛束霉
Tcm Name2
MAO SHU MEI
Mol2 Path
/TCM_database/2007_3d_all/21581.mol2
Reference
4491
Num Hdonors
3
Drug Likeness
0.171
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)CC(=C)C(C)O
Canonical Smiles
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=C)C(C)O
Herb Alias Names
[(2R,3R)-2-[(2S,4R)-7-hydroxy-4-methyl-6-methylideneoctan-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)-7-hydroxy-4-methyl-6-methylideneoctan-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)-7-Hydroxy-4-methyl-6-methylideneoctan-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)-7-Hydroxy-4-methyl-6-methylideneoctan-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acidCHEBI:198593867183-06-0
Molecular Weight
450.6 g/mol
Molecular Formula
C25H38O7
Molecular Formula
C25H38O7
Num Rotatable Bonds
13