IngredientID 29125

Paridiformoside

C54H88O23

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29125
Core Entity Id: 35560
Source Entity Count: 1
Preferred Name: Paridiformoside
Name En
Pubchem Id: 3082644
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O
Molecular Formula: C54H88O23
Molecular Weight: 1105.2750
Inchikey: IFUZRXARAGLJFJ-GTLZPBAUSA-N
Inchi: InChI=1S/C54H88O23/c1-23-32(60)35(63)38(66)44(70-23)75-41-26(20-57)73-47(43(77-46-40(68)37(65)34(62)25(19-56)72-46)42(41)76-45-39(67)36(64)33(61)24(18-55)71-45)74-31-10-11-50(5)27(48(31,2)3)8-12-51(6)28(50)9-13-54-29-16-49(4,21-58)14-15-53(29,22-69-54)30(59)17-52(51,54)7/h21,23-47,55-57,59-68H,8-20,22H2,1-7H3/t23-,24+,25+,26+,27?,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45+,46-,47+,49+,50-,51+,52-,53?,54?/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89[C@H]1C[C@](CCC1(CO8)[C@@H](C[C@]9([C@@]7(CCC6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -2.1441
Num H Donors: 13
Num H Acceptors: 23
Num Rotatable Bonds: 12
Drug Likeness: 0.0730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Paridiformoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Paridiformoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Paridiformoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

paridiformoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3beta,16alpha,20beta)-3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,16alpha,20beta)-3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al

Role

alias

Source

itcmdb_public

Preferred

Name

112468-35-6

Role

alias

Source

itcmdb_public

Preferred

Name

112468-35-6

Role

alias

Source

HERB_v2

Preferred

Name

3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al (3beta,16alpha,20beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al (3beta,16alpha,20beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Oleanan-29-al, 3-((O-6-decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Oleanan-29-al, 3-((O-6-decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

13,28-epoxy-3,16,30-oleananetriol; (3beta,13beta,16alpha)-form,30-aldehyde,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→2)-[beta-d-glucopyranosyl-(1→3)]-beta-d-glucopyranoside]

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(3beta,16alpha,20beta)-3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al112468-35-63-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al (3beta,16alpha,20beta)-Oleanan-29-al, 3-((O-6-decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-13,28-epoxy-3,16,30-oleananetriol; (3beta,13beta,16alpha)-form,30-aldehyde,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→2)-[beta-d-glucopyranosyl-(1→3)]-beta-d-glucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas

112468-35-6

Herb

HBIN038857HBIN001010

Tcmid

16652

Tcm Id

9336

Pub Chem

3082644

Tcmbank

TCMBANKIN006334

Etcm Ingredient

Paridiformoside

Itcmdb Generated

ITX-INGREDIENT-EF74DD5DDDDA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C54H88O23/c1-23-32(60)35(63)38(66)44(70-23)75-41-26(20-57)73-47(43(77-46-40(68)37(65)34(62)25(19-56)72-46)42(41)76-45-39(67)36(64)33(61)24(18-55)71-45)74-31-10-11-50(5)27(48(31,2)3)8-12-51(6)28(50)9-13-54-29-16-49(4,21-58)14-15-53(29,22-69-54)30(59)17-52(51,54)7/h21,23-47,55-57,59-68H,8-20,22H2,1-7H3/t23-,24+,25+,26+,27?,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45+,46-,47+,49+,50-,51+,52-,53?,54?/m0/s1

Mol Wt

1105.275

Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O

Mol Log P

-2.144099999999979

In Ch Ikey

IFUZRXARAGLJFJ-GTLZPBAUSA-N

Num Hdonors

Drug Likeness

0.073

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89[C@H]1C[C@](CCC1(CO8)[C@@H](C[C@]9([C@@]7(CCC6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O

Herb Alias Names

112468-35-6(3beta,16alpha,20beta)-3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al (3beta,16alpha,20beta)-Oleanan-29-al, 3-((O-6-decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-

Molecular Weight

1104.570

Molecular Weight

1105.3 g/mol

Molecular Formula

C54H88O23

Molecular Formula

C54H88O23

Molecular Formula

C54H88O23

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.084

Quantitative Estimate Of Drug Likeness（Qed）

0.073