ITCMDBv1
IngredientID 30399

Polyphyllin d

C44H70O16

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30399
Core Entity Id
36975
Source Entity Count
1
Preferred Name
Polyphyllin d
Name En
Pubchem Id
124841653
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
Molecular Formula
C44H70O16
Molecular Weight
855.0280
Inchikey
AWKXNOOUWFJCMU-WMRBLUSKSA-N
Inchi
InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44-/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](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
0.8532
Num H Donors
8
Num H Acceptors
16
Num Rotatable Bonds
8
Drug Likeness
0.1580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Polyphyllin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Polyphyllin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polyphyllin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polyphyllin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蚤休(七叶一枝花)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZAO XIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyleaf Paris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-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
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-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
itcmdb_public
Preferred
No
Name
76296-72-5
Role
alias
Source
HERB_v2
Preferred
No
Name
76296-72-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040756830
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040756830
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270533
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-270533
Role
alias
Source
HERB_v2
Preferred
No
Name
s9316
Role
alias
Source
itcmdb_public
Preferred
No
Name
s9316
Role
alias
Source
HERB_v2
Preferred
No
Name
Polyphyllin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polyphyllin II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CS-0007106
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0048
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31580
Role
alias
Source
HERB_v2
Preferred
No

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,4R,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-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-triol76296-72-5AKOS040756830CCG-270533s9316Polyphyllin iiCS-0007106HY-N0048MS-31580

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040465HBIN040470
Tcmid
1764139997
Pub Chem
124841653139291011
Tcmbank
TCMBANKIN014863TCMBANKIN060502TCMBANKIN003348
Etcm Ingredient
Polyphyllin D
Itcmdb Generated
ITX-INGREDIENT-12F62578A56DITX-INGREDIENT-30C4D4865C37

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1
Mol Wt
855.0280000000006
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
Mol Log P
0.8532000000000057
In Ch Ikey
AWKXNOOUWFJCMU-WMRBLUSKSA-N
Tcm Name
蚤休(七叶一枝花)
Tcm Name2
ZAO XIU
Mol2 Path
/TCM_database/2007_3d_all/17655.mol2
Reference
2996, 3355
Num Hdonors
8
Tcm Name En
Manyleaf Paris
Drug Likeness
0.158
Num Hacceptors
16
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](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)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)OC8C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
Herb Alias Names
76296-72-5s9316AKOS040756830CCG-270533(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-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
Molecular Weight
870.460
Molecular Weight
855 g/mol
Molecular Formula
C44H70O17
Molecular Formula
C44H70O16
Molecular Formula
C44H70O16
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.049
Quantitative Estimate Of Drug Likeness（Qed）
0.145