ITCMDBv1
IngredientID 29134

Parissaponin pb

C56H90O24

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29134
Core Entity Id
35570
Source Entity Count
1
Preferred Name
Parissaponin pb
Name En
Pubchem Id
44575744
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)C)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
Molecular Formula
C56H90O24
Molecular Weight
1147.3120
Inchikey
ZRZMOBLWGKKJEB-ABLYCYBBSA-N
Inchi
InChI=1S/C56H90O24/c1-21-10-15-56(70-19-21)22(2)34-32(80-56)17-30-28-9-8-26-16-27(11-13-54(26,6)29(28)12-14-55(30,34)7)74-53-48(79-51-41(65)38(62)36(60)24(4)72-51)43(67)47(33(18-57)75-53)78-49-44(68)46(31(58)20-69-49)77-52-42(66)39(63)45(25(5)73-52)76-50-40(64)37(61)35(59)23(3)71-50/h8,21-25,27-53,57-68H,9-20H2,1-7H3/t21-,22+,23+,24+,25+,27+,28-,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50+,51+,52+,53-,54+,55+,56-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@H]([C@@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
-1.4432
Num H Donors
12
Num H Acceptors
24
Num Rotatable Bonds
11
Drug Likeness
0.1050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Parissaponin Pb
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Parissaponin pb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parissaponin pb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
parissaponin pb
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL503722
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503722
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL503722

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038866
Npass
NPC224314
Tcmid
16658
Pub Chem
44575744
Tcmbank
TCMBANKIN048325
Etcm Ingredient
Parissaponin Pb
Itcmdb Generated
ITX-INGREDIENT-EF4A0D0C44A6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C56H90O24/c1-21-10-15-56(70-19-21)22(2)34-32(80-56)17-30-28-9-8-26-16-27(11-13-54(26,6)29(28)12-14-55(30,34)7)74-53-48(79-51-41(65)38(62)36(60)24(4)72-51)43(67)47(33(18-57)75-53)78-49-44(68)46(31(58)20-69-49)77-52-42(66)39(63)45(25(5)73-52)76-50-40(64)37(61)35(59)23(3)71-50/h8,21-25,27-53,57-68H,9-20H2,1-7H3/t21-,22+,23+,24+,25+,27+,28-,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50+,51+,52+,53-,54+,55+,56-/m1/s1
Mol Wt
1147.312000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)C)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
Mol Log P
-1.443199999999984
In Ch Ikey
ZRZMOBLWGKKJEB-ABLYCYBBSA-N
Mol2 Path
/TCM_database/2007_3d_all/16670.mol2
Reference
4788
Num Hdonors
12
Drug Likeness
0.105
Num Hacceptors
24
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@H]([C@@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)C)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
Herb Alias Names
CHEMBL503722
Molecular Weight
1146.580
Molecular Weight
1147.3 g/mol
Molecular Formula
C56H90O24
Molecular Formula
C56H90O24
Molecular Formula
C56H90O24
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.105