ITCMDBv1
IngredientID 7598

Picroside iii

C25H30O13

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Relationship Network

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Herb: 5Ingredient: 1Target: 8Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7598
Core Entity Id
11628
Source Entity Count
1
Preferred Name
Picroside iii
Name En
Pubchem Id
132427572
Smiles Canonical
COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula
C25H30O13
Molecular Weight
538.5020
Inchikey
RMSKZOXJAHOIER-UUNVNYOPSA-N
Inchi
InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id
770721-33-0
Ob Score
22.7920
Mol Logp
-1.6118
Num H Donors
6
Num H Acceptors
13
Num Rotatable Bonds
8
Drug Likeness
0.1260
Polar Surface Area
197.0000
Molecular Volume
Alogp

Names

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

Name
6-Feruloylcatalpol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Feruloylcatalpol_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Feruloylcatalpol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Feruloylcatalpol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Feruloylcatalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Feruloylcatalpol_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Feruloylcatalpol_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-feruloylcatalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-feruloylcatalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-feruloylcatalpol_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-feruloylcatalpol_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picroside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picroside Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picroside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picroside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
picroside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6''-O-trans-Feruloylcatalpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6''-O-trans-Feruloylcatalpol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-E-Feruloylcatalpol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-E-Feruloylcatalpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-feruloylcatalpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-feruloylcatalpol
Role
alias
Source
HERB_v2
Preferred
No
Name
770721-33-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
770721-33-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Amphicoside III
Role
alias
Source
HERB_v2
Preferred
No
Name
Amphicoside III
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69800
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69800
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001245
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001245
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD087702
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD087702
Role
alias
Source
HERB_v2
Preferred
No
Name
Picroside III
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-Feruloylcatalpol6-Feruloylcatalpol_Qt6''-O-trans-Feruloylcatalpol6-O-E-Feruloylcatalpol6-O-feruloylcatalpol770721-33-0Amphicoside IIICHEBI:69800MEGxp0_001245PD087702[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
64461-95-6770721-33-0
Herb
HBIN012340HBIN012341HBIN039899
Tcmid
1733117332
Tcmsp
MOL002787MOL002788MOL002811
Sym Map
SMIT01571SMIT02605SMIT04972SMIT04973SMIT04993
Tcm Id
1747
Pub Chem
1324275721461594032412128974256818
Tcmbank
TCMBANKIN022909TCMBANKIN026809TCMBANKIN047333
Etcm Ingredient
6-FeruloylcatalpolPicroside III
Itcmdb Generated
ITX-INGREDIENT-0DDF42EF5B6AITX-INGREDIENT-9DDCD337F719

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
Mol Wt
538.5020000000003
Cas Id
770721-33-0
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Mol Log P
-1.611799999999999
Version
v1,v2
In Ch Ikey
RMSKZOXJAHOIER-GGKKSNITSA-NRMSKZOXJAHOIER-UHFFFAOYSA-N
Ob Score
22.79222.7923969522.79239730.4459829631.3826779431.38267831.383
Suppress
01
Mol2 Path
/TCM_database/2007_3d_all/17346.mol2
Reference
3225
Num Hdonors
6
Drug Likeness
0.126
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OCOC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Molecule Weight
376.39538.504|552.58538.55
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Herb Alias Names
770721-33-06-O-feruloylcatalpol6''-O-trans-FeruloylcatalpolCHEBI:69800[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate6-O-trans-Feruloylcatalpol6-O-E-FeruloylcatalpolAmphicoside IIIMEGxp0_001245
Molecular Weight
538.170552.180
Molecular Weight
538.5
Molecule Formula
C23H28O13|C25H30O13
Molecular Formula
C25H30O13C26H32O13
Molecular Formula
C25H30O13
Molecular Formula
C25H30O13
Num Rotatable Bonds
8
Link Ingredient Id
1571.0
Fda Maximum Daily Dose (Fdamdd)
0.0200.053
Quantitative Estimate Of Drug Likeness（Qed）
0.1260.128