IngredientID 30887

Pseudoprotodioscin

C27H42O3

Relationship Network

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

Click a node to open it in a new tab

Herb: 7Ingredient: 1Target: 5Links: 12

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30887
Core Entity Id: 37515
Source Entity Count: 1
Preferred Name: Pseudoprotodioscin
Name En
Pubchem Id: 102004851
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O
Molecular Formula: C27H42O3
Molecular Weight: 1031.1960
Inchikey: KIDQUNOGEXTBNB-WIMXQSBWSA-N
Inchi: InChI=1S/C27H42O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-22,24-25,28-29H,5,7-15H2,1-4H3/t16-,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1
Isomeric Smiles: CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O)C)C)CC[C@@H](C)CO
Cas Id: 102115-79-7
Ob Score: 3.0137
Mol Logp: -1.0304
Num H Donors: 12
Num H Acceptors: 21
Num Rotatable Bonds: 14
Drug Likeness: 0.0930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pseudoprotodioscin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pseudoprotodioscin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pseudoprotodioscin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pseudoprotodioscin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pseudoprotodioscin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pseudoprotodioscin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pseudoprotodioscin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pseudoprotodioscin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pseudoprotodioscin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pseudoprotodioscin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

pseudoprotodioscin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

天门冬

Role

TCM_name

Source

TCMBank

Preferred

Name

TIAN MEN DONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cochinchinese Asparagus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

102115-79-7

Role

alias

Source

itcmdb_public

Preferred

Name

102115-79-7

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032949044

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032949044

Role

alias

Source

itcmdb_public

Preferred

Name

CB4XAC5WHS

Role

alias

Source

HERB_v2

Preferred

Name

CB4XAC5WHS

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81111

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81111

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101315996

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101315996

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0686

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0686

Role

alias

Source

HERB_v2

Preferred

Name

KIDQUNOGEXTBNB-WIMXQSBWSA-N

Role

alias

Source

HERB_v2

Preferred

Name

KIDQUNOGEXTBNB-WIMXQSBWSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

MDCUMTGKKLOMCW-XNVNDPJESA-

Role

alias

Source

itcmdb_public

Preferred

Name

MDCUMTGKKLOMCW-XNVNDPJESA-

Role

alias

Source

HERB_v2

Preferred

Name

Oligofurostanoside A

Role

alias

Source

itcmdb_public

Preferred

Name

Oligofurostanoside A

Role

alias

Source

HERB_v2

Preferred

Name

Pseudo protodioscin

Role

alias

Source

TCMBank

Preferred

Name

Pseudodiosgenin

Role

alias

Source

HERB_v2

Preferred

Name

Pseudodiosgenin

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-CB4XAC5WHS

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-CB4XAC5WHS

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Pseudoprotodioscin_Qt天门冬TIAN MEN DONGCochinchinese Asparagus102115-79-7AKOS032949044CB4XAC5WHSCHEBI:81111DTXSID101315996HY-N0686KIDQUNOGEXTBNB-WIMXQSBWSA-NMDCUMTGKKLOMCW-XNVNDPJESA-Oligofurostanoside APseudo protodioscinPseudodiosgeninUNII-CB4XAC5WHS

Cross References

Trusted external identifiers retained for this final record.

Cas

102115-79-7

Herb

HBIN041064HBIN041065

Tcmid

1804237556

Tcmsp

MOL003890MOL003891MOL004566

Sym Map

SMIT05895SMIT05896

Tcm Id

1500

Pub Chem

10200485110573853131801368146156249216371105134614773817989

Tcmbank

TCMBANKIN015742TCMBANKIN036993

Etcm Ingredient

Pseudoprotodioscin

Itcmdb Generated

ITX-INGREDIENT-DBBAC7C59A68

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H42O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-22,24-25,28-29H,5,7-15H2,1-4H3/t16-,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1

Mol Wt

1031.196414.6300000000002

Cas Id

102115-79-7

Mol Log P

-1.0303999999999875.617600000000007

Version

v1,v2

In Ch Ikey

KIDQUNOGEXTBNB-WIMXQSBWSA-NMDCUMTGKKLOMCW-XNVNDPJESA-N

Ob Score

3.0137137533.0137143.01437.93062537.930625137.931

Suppress

Tcm Name

天门冬

Tcm Name2

TIAN MEN DONG

Mol2 Path

/TCM_database/2007_3d_all/18056.mol2

Reference

3352, 2639, 3553, 5000

Num Hdonors

122

Tcm Name En

Cochinchinese Asparagus

Drug Likeness

0.0930.587

Num Hacceptors

213

Isomeric Smiles

CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O)C)C)CC[C@@H](C)COC[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)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O

Molecule Weight

1031.33414.69

Canonical Smiles

CC1=C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)O)C)C)CCC(C)COCC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O

Herb Alias Names

102115-79-7Oligofurostanoside ACB4XAC5WHSUNII-CB4XAC5WHSCHEBI:81111MDCUMTGKKLOMCW-XNVNDPJESA-DTXSID101315996HY-N0686AKOS032949044

Molecular Weight

1030.530

Molecular Weight

1031.18

Molecular Formula

C51H82O21

Molecular Formula

C51H82O21

Molecular Formula

C27H42O3C51H82O21

Num Rotatable Bonds

144

Fda Maximum Daily Dose (Fdamdd)

0.039

Quantitative Estimate Of Drug Likeness（Qed）

0.093