ITCMDBv1
IngredientID 29945

Picroside ii

C23H28O13

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

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29945
Core Entity Id
36468
Source Entity Count
1
Preferred Name
Picroside ii
Name En
Pubchem Id
11944602
Smiles Canonical
c1([H])c(O[H])c(OC([H])([H])[H])c([H])c(C(=O)O[C@]2([H])[C@@]([H])(C([H])=C([H])O[C@@]3([H])O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O4)[C@@]3([H])[C@](C([H] )([H])O[H])(O5)[C@@]25[H])c1[H]
Molecular Formula
C23H28O13
Molecular Weight
512.4640
Inchikey
AKNILCMFRRDTEY-NUGKWEEESA-N
Inchi
InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)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
39012-20-9
Ob Score
22.4538
Mol Logp
-2.0114
Num H Donors
6
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.1730
Polar Surface Area
197.0000
Molecular Volume
315.0000
Alogp
-2.0000

Names

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

Name
Picroside Ii_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Picroside II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picroside II_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Picroside Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picroside Ii_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picroside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picroside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picroside ii_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picroside ii_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
picroside-II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Picrorhiza scrophulariiflora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1961245-47-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1961245-47-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
39012-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
39012-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Vanilloylcatalpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Vanilloylcatalpol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ampicoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ampicoside
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30904845
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30904845
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 254-247-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 254-247-6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XX0PFP9RVI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XX0PFP9RVI
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanilloyl catalpol
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanilloyl catalpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
XX0PFP9RVI
Role
alias
Source
HERB_v2
Preferred
No
Name
XX0PFP9RVI
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Picroside Ii_Qtpicroside-II胡黄连Picrorhiza scrophulariiflora1961245-47-539012-20-96-VanilloylcatalpolAmpicosideDTXSID30904845EINECS 254-247-6UNII-XX0PFP9RVIVanilloyl catalpolXX0PFP9RVI2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
39012-20-9
Herb
HBIN039898HBIN039900
Tcmid
173301733117332
Tcmsp
MOL002809MOL002810MOL002824MOL002825
Sym Map
SMIT01570SMIT02606SMIT02642SMIT04991SMIT04992
Tcm Id
1748
Pub Chem
119446021221731971461588043081484747875669849283
Tcmbank
TCMBANKIN032734TCMBANKIN035550
Etcm Ingredient
Picroside II
Itcmdb Generated
ITX-INGREDIENT-7A333B0BEA8DITX-INGREDIENT-8B4A9C7C233E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-2
In Ch I
InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
Mol Wt
512.4640000000003
Cas Id
39012-20-9
Smiles
c1([H])c(O[H])c(OC([H])([H])[H])c([H])c(C(=O)O[C@]2([H])[C@@]([H])(C([H])=C([H])O[C@@]3([H])O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O4)[C@@]3([H])[C@](C([H] )([H])O[H])(O5)[C@@]25[H])c1[H]
37 Flag
37
C Count
23
Mol Log P
-2.011399999999998
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
AKNILCMFRRDTEY-NUGKWEEESA-N
Ob Score
22.4538077622.45380822.45429.19442997
Suppress
01
Tcm Name
胡黄连
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/胡黄连/structure/picroside-II.mol2
Num Hdonors
6
Tcm Name En
Picrorhiza scrophulariiflora
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Num H Donors
6
Drug Likeness
0.173
Num Hacceptors
13
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Isomeric Smiles
COC1=C(C=CC(=C1)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
Molecule Weight
350.35512.466|512.51
Num H Acceptors
13
Canonical Smiles
COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Herb Alias Names
Vanilloyl catalpol39012-20-96-VanilloylcatalpolAmpicosideXX0PFP9RVIUNII-XX0PFP9RVIEINECS 254-247-61961245-47-5DTXSID30904845
Molecular Weight
512.150
Molecular Volume
315
Molecular Weight
512512.46
Molecule Formula
C23H28O13|C24H28O11|C25H30O13
Molecular Formula
C23H28O13
Molecular Formula
C23H28O13
Molecular Formula
C23H28O13
Num Rotatable Bonds
7
Link Ingredient Id
1570.0
Num Rotatable Bonds
8
Molecular Polar Surface Area
197
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.173