ITCMDBv1
IngredientID 29021

Panasenoside

C27H30O16

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Relationship Network

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29021
Core Entity Id
35443
Source Entity Count
1
Preferred Name
Panasenoside
Name En
Pubchem Id
13647412
Smiles Canonical
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula
C27H30O16
Molecular Weight
610.5210
Inchikey
LKZDFKLGDGSGEO-PABQPRPFSA-N
Inchi
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id
31512-06-8
Ob Score
4.5136
Mol Logp
-2.4203
Num H Donors
10
Num H Acceptors
16
Num Rotatable Bonds
7
Drug Likeness
0.1330
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Panasenoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Panasenoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Panasenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Panasenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Panasenoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
panasenoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
31512-06-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
31512-06-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515225
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515225
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80528
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80528
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500233
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500233
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201317852
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201317852
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4258
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4258
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-O-beta-D-glucosylgalactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-O-beta-D-glucosylgalactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111666
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111666
Role
alias
Source
SymMap_v2
Preferred
No
Name
MS-30698
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-30698
Role
alias
Source
HERB_v2
Preferred
No
Name
Panasenoside
Role
alias
Source
TCMBank
Preferred
No
Name
Panasenoside
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one31512-06-8AKOS037515225CHEBI:80528CHEMBL500233DTXSID201317852HY-N4258Kaempferol 3-O-beta-D-glucosylgalactosideLMPK12111666MS-30698

Cross References

Trusted external identifiers retained for this final record.

Cas
31512-06-8
Herb
HBIN038733
Npass
NPC49507
Tcmid
1657625178
Tcmsp
MOL012675
Sym Map
SMIT00847
Tcm Id
2055
Pub Chem
13647412442587399986191
Tcmbank
TCMBANKIN038232
Etcm Ingredient
Panasenoside
Itcmdb Generated
ITX-INGREDIENT-72DACC03E527

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1
Mol Wt
610.5210000000004
Cas Id
31512-06-8
Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Mol Log P
-2.420300000000001
Version
v1,v2
In Ch Ikey
LKZDFKLGDGSGEO-PABQPRPFSA-N
Ob Score
4.513634.5136304644.514
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/16587.mol2
Reference
660, 3027, 3121, 3130, 3131, 4187
Num Hdonors
10
Drug Likeness
0.133
Num Hacceptors
16
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Molecule Weight
610.57
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Herb Alias Names
31512-06-8Kaempferol 3-O-beta-D-glucosylgalactosideCHEBI:805283-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneCHEMBL500233DTXSID201317852HY-N4258AKOS037515225MS-30698
Molecular Weight
610.150
Molecular Weight
610.52
Molecule Formula
C27H30O16
Molecular Formula
C27H30O16
Molecular Formula
C27H30O16
Molecular Formula
C27H30O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.133