IngredientID 36955

Polyphllin v

C39H62O12

Relationship Network

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36955
Core Entity Id: 44277
Source Entity Count: 1
Preferred Name: Polyphllin v
Name En
Pubchem Id: 101377612
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
Molecular Formula: C39H62O12
Molecular Weight: 722.9130
Inchikey: HDXIQHTUNGFJIC-FOGCGQCASA-N
Inchi: InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3
Isomeric Smiles: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
Cas Id: 65586-25-6
Ob Score: 17.7382
Mol Logp: 2.3899
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.2290
Polar Surface Area: 177.0000
Molecular Volume: 496.0000
Alogp: 2.0000

Names

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

Name

Ophiopogonin C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ophiopogonin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ophiopogonin C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ophiopogonin C'

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ophiopogonin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ophiopogonin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Polyphllin v

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Polyphllin v

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yamogenin 3-O-neohesperidoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Yamogenin 3-o-neohesperidoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yamogenin 3-o-neohesperidoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

progenin iii

Role

preferred

Source

TCMBank

Preferred

Yes

Name

文竹

Role

TCM_name

Source

TCMBank

Preferred

Name

麦冬

Role

TCM_name

Source

TCMBank

Preferred

Name

MAI DONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

WEN ZHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Liriope

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Setose Asparagus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Progenin III

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Progenin III

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

110996-52-6

Role

alias

Source

itcmdb_public

Preferred

Name

110996-52-6

Role

alias

Source

HERB_v2

Preferred

Name

BCP12475

Role

alias

Source

itcmdb_public

Preferred

Name

BCP12475

Role

alias

Source

HERB_v2

Preferred

Name

C08919

Role

alias

Source

itcmdb_public

Preferred

Name

C08919

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:10087

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:10087

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2036080

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2036080

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60331660

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60331660

Role

alias

Source

HERB_v2

Preferred

Name

FS-9828

Role

alias

Source

itcmdb_public

Preferred

Name

FS-9828

Role

alias

Source

HERB_v2

Preferred

Name

Ophiopogonin C'

Role

alias

Source

HERB_v2

Preferred

Name

Ophiopogonin C'

Role

alias

Source

itcmdb_public

Preferred

Name

Prosapogenin A?

Role

alias

Source

itcmdb_public

Preferred

Name

Prosapogenin A?

Role

alias

Source

HERB_v2

Preferred

Name

Prosapogenin D'1

Role

alias

Source

HERB_v2

Preferred

Name

Prosapogenin D'1

Role

alias

Source

itcmdb_public

Preferred

Name

ProsapogeninANLG of diocin

Role

alias

Source

HERB_v2

Preferred

Name

ProsapogeninANLG of diocin

Role

alias

Source

itcmdb_public

Preferred

Name

Q27108575

Role

alias

Source

HERB_v2

Preferred

Name

Q27108575

Role

alias

Source

itcmdb_public

Preferred

Name

Prosapogenin A Of Dioscin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Prosapogenin a of dioscin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

prosapogenin A of dioscin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Ophiopogonin COphiopogonin C'Yamogenin 3-O-neohesperidosideprogenin iii文竹麦冬MAI DONGWEN ZHULiriopeSetose Asparagus(-)-Progenin III(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol110996-52-6BCP12475C08919CHEBI:10087CHEMBL2036080DTXSID60331660FS-9828Prosapogenin A?Prosapogenin D'1ProsapogeninANLG of diocinQ27108575Prosapogenin A Of Dioscin

Cross References

Trusted external identifiers retained for this final record.

Cas

19057-67-165586-25-6

Herb

HBIN038203HBIN038204HBIN040462HBIN040798HBIN048583HBIN040872

Npass

NPC113044NPC161676NPC184470

Tcmid

1613522864244553234739420

Tcmsp

MOL009804

Sym Map

SMIT25859SMIT25860SMIT10887

Tcm Id

164019042126521264

Pub Chem

101377612110615784419014483248102204090

Tcmbank

TCMBANKIN032755TCMBANKIN039324TCMBANKIN046963TCMBANKIN060493

Etcm Ingredient

Ophiopogonin Cprosapogenin A of dioscin

Itcmdb Generated

ITX-INGREDIENT-04C7E3F64664ITX-INGREDIENT-23B545829233ITX-INGREDIENT-8E78E39A8721ITX-INGREDIENT-EF5A120DD3F7ITX-INGREDIENT-CC9A2B4FC9D9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22?,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1

Mol Wt

722.9130000000004

Cas Id

65586-25-619057-67-1

Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1[C@@]1([H])(C([H])([H])[H])C([H])([H])O[C@@]2(O[C@]([H])(C([H])([H])[C@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H])([H])C([H])=C6[C@]5(C([H])([H])[H])C([H])([H])C([H])( [H])[C@@]([H])(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[C@@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C6([H])[H])[C@@]4( [H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H]

37 Flag

C Count

Mol Log P

2.389900000000001

N Count

O Count

P Count

S Count

Version

In Ch Ikey

HDXIQHTUNGFJIC-FOGCGQCASA-NHDXIQHTUNGFJIC-SFYWSABLSA-NHDXIQHTUNGFJIC-UHFFFAOYSA-N

Ob Score

17.738218

Suppress

Tcm Name

文竹麦冬黄精

Tcm Name2

MAI DONGWEN ZHU

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/黄精/structure/Ophiopogonin C.mol2/TCM_database/2007_3d_all/16145.mol2/TCM_database/2007_3d_all/22880.mol2

Reference

658660

Num Hdonors

Tcm Name En

LiriopeSetose AsparagusSolomonseal Rhizome

Level1 Name

13.补虚药(60-62)

Level2 Name

4.补阴药(17-17)

Num H Donors

Drug Likeness

0.229

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yin-tonifying medicinal

Isomeric Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1C[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(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1C[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)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1

Molecule Weight

723.01

Num H Acceptors

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1

Herb Alias Names

ProsapogeninANLG of diocinOphiopogonin C'Prosapogenin A?Prosapogenin D'1(-)-Progenin IIIBCP12475FS-9828

Molecular Weight

722.420

Molecular Volume

496

Molecular Weight

722.9 g/mol723

Molecular Formula

C39H62O12

Molecular Formula

C39H62O12

Molecular Formula

C39H62O12

Num Rotatable Bonds

Molecular Polar Surface Area

177

Fda Maximum Daily Dose (Fdamdd)

0.255

Quantitative Estimate Of Drug Likeness（Qed）

0.229