ITCMDBv1
IngredientID 31628

Rasfonin

C25H38O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Reference: 1Target: 8Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31628
Core Entity Id
38343
Source Entity Count
1
Preferred Name
Rasfonin
Name En
Pubchem Id
11259090
Smiles Canonical
CC=C(C)CC(C)CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C
Molecular Formula
C25H38O6
Molecular Weight
434.5730
Inchikey
OHRGHFXATDKGOV-FXYCKZMJSA-N
Inchi
InChI=1S/C25H38O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-10,15,19-22,25-27H,11-14,16H2,1-5H3/b9-7+,17-6+,18-15+/t19-,20-,21-,22+,25+/m0/s1
Isomeric Smiles
C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C
Cas Id
Ob Score
Mol Logp
3.8918
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
12
Drug Likeness
0.2090
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rasfonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rasfonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rasfonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Rasfonin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Rasfonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Rasfonin, TT-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Rasfonin, TT-1
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoic acid, (2R,3R)-3,6-dihydro-6-oxo-2-[(1S,3R,5E)-1,3,5-trimethyl-5-hepten-1-yl]-2H-pyran-3-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoic acid, (2R,3R)-3,6-dihydro-6-oxo-2-[(1S,3R,5E)-1,3,5-trimethyl-5-hepten-1-yl]-2H-pyran-3-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(a?-Rasfonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(a?-Rasfonin
Role
alias
Source
HERB_v2
Preferred
No
Name
303156-68-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
303156-68-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040756192
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040756192
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:208561
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:208561
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301043830
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301043830
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-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
Name
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-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

Aliases

Additional names normalized into the restored final schema.

(-)-Rasfonin(-)-Rasfonin, TT-1(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoic acid, (2R,3R)-3,6-dihydro-6-oxo-2-[(1S,3R,5E)-1,3,5-trimethyl-5-hepten-1-yl]-2H-pyran-3-yl ester(a?-Rasfonin303156-68-5AKOS040756192CHEBI:208561DTXSID301043830[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-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
HBIN041946
Tcmid
18534
Pub Chem
11259090
Tcmbank
TCMBANKIN036793

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H38O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-10,15,19-22,25-27H,11-14,16H2,1-5H3/b9-7+,17-6+,18-15+/t19-,20-,21-,22+,25+/m0/s1
Mol Wt
434.5730000000002
Smiles
CC=C(C)CC(C)CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C
Mol Log P
3.891800000000003
In Ch Ikey
OHRGHFXATDKGOV-FXYCKZMJSA-N
Mol2 Path
/TCM_database/2007_3d_all/18549.mol2
Reference
4491
Num Hdonors
2
Drug Likeness
0.209
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C
Canonical Smiles
CC=C(C)CC(C)CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C
Herb Alias Names
(-)-Rasfonin303156-68-5[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoic acid, (2R,3R)-3,6-dihydro-6-oxo-2-[(1S,3R,5E)-1,3,5-trimethyl-5-hepten-1-yl]-2H-pyran-3-yl ester(a?-Rasfonin(-)-Rasfonin, TT-1CHEBI:208561DTXSID301043830AKOS040756192
Molecular Weight
434.6 g/mol
Molecular Formula
C25H38O6
Molecular Formula
C25H38O6
Num Rotatable Bonds
12