IngredientID 30398

Polyphyllin c

C39H62O12

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30398
Core Entity Id: 36974
Source Entity Count: 1
Preferred Name: Polyphyllin c
Name En
Pubchem Id: 44429637
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1
Molecular Formula: C39H62O12
Molecular Weight: 722.9130
Inchikey: OJCPWEBMROBPTK-GTCMQMDYSA-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)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)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/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)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp: 2.3899
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.2290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Polyphyllin C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Polyphyllin C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Polyphyllin C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Polyphyllin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Polyphyllin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Polyphyllin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

蚤休(七叶一枝花)

Role

TCM_name

Source

TCMBank

Preferred

Name

ZAO XIU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Manyleaf Paris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,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-4-yl]oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

76296-71-4

Role

alias

Source

HERB_v2

Preferred

Name

76296-71-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760643

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760643

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL395646

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL395646

Role

alias

Source

HERB_v2

Preferred

Name

CS-0031620

Role

alias

Source

HERB_v2

Preferred

Name

CS-0031620

Role

alias

Source

itcmdb_public

Preferred

Name

DA-58048

Role

alias

Source

HERB_v2

Preferred

Name

DA-58048

Role

alias

Source

itcmdb_public

Preferred

Name

HY-W019829

Role

alias

Source

HERB_v2

Preferred

Name

HY-W019829

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv.

Role

alias

Source

HERB_v2

Preferred

Name

Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv.

Role

alias

Source

itcmdb_public

Preferred

Name

Spirost-5-en-3-ol; (3beta,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→3)-beta-d-glucopyranoside]

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

蚤休(七叶一枝花)ZAO XIUManyleaf Paris(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,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-4-yl]oxy-6-methyloxane-3,4,5-triol76296-71-4AKOS040760643CHEMBL395646CS-0031620DA-58048HY-W019829Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv.Spirost-5-en-3-ol; (3beta,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→3)-beta-d-glucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas

76296-71-4

Herb

HBIN040464HBIN044595

Npass

NPC14704

Tcmid

17640

Sym Map

SMIT26209

Tcm Id

828

Pub Chem

44429637

Tcmbank

TCMBANKIN043763

Etcm Ingredient

Polyphyllin C

Itcmdb Generated

ITX-INGREDIENT-A16971C69668ITX-INGREDIENT-A4D41E4AAEBE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

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)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)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/s1

Mol Wt

722.9130000000004

Mol Log P

2.389900000000001

Version

In Ch Ikey

OJCPWEBMROBPTK-GTCMQMDYSA-N

Suppress

Tcm Name

蚤休(七叶一枝花)

Tcm Name2

ZAO XIU

Mol2 Path

/TCM_database/2007_3d_all/17654.mol2

Reference

6, 2996,4788, 5000

Num Hdonors

Tcm Name En

Manyleaf Paris

Drug Likeness

0.229

Num Hacceptors

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)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)C)OC1

Canonical Smiles

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

Herb Alias Names

76296-71-4(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,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-4-yl]oxy-6-methyloxane-3,4,5-triolCHEMBL395646AKOS040760643HY-W019829DA-58048CS-0031620Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv.

Molecular Weight

722.420

Molecular Weight

722.9 g/mol

Molecular Formula

C39H62O12

Molecular Formula

C39H62O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.252

Quantitative Estimate Of Drug Likeness（Qed）

0.229