ITCMDBv1
IngredientID 30461

Ponasteroside a

C33H54O11

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30461
Core Entity Id
37044
Source Entity Count
1
Preferred Name
Ponasteroside a
Name En
Pubchem Id
12314455
Smiles Canonical
CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)O)O)O
Molecular Formula
C33H54O11
Molecular Weight
626.7840
Inchikey
CNAKQRUFJWYXIC-PPOCGGKUSA-N
Inchi
InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1
Isomeric Smiles
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)O)O
Cas Id
Ob Score
Mol Logp
0.5633
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.1870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ponasteroside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ponasteroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ponasteroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ponasteroside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2.BETA.,3.BETA.,5.BETA.,22R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,14,20,22-TETRAHYDROXYCHOLEST-7-EN-6-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2beta,3beta,5beta,22R)-3-(beta-D-Glucopyranosyloxy)-2,14,20,22-tetrahydroxycholest-7-en-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
20117-33-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
20117-33-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7FV9TY7772
Role
alias
Source
HERB_v2
Preferred
No
Name
7FV9TY7772
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholest-7-en-6-one, 3-(.beta.-D-glucopyranosyloxy)-2,14,20,22-tetrahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholest-7-en-6-one, 3-(beta-D-glucopyranosyloxy)-2,14,20,22-tetrahydroxy-, (2beta,3beta,5beta,22R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7FV9TY7772
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7FV9TY7772
Role
alias
Source
itcmdb_public
Preferred
No
Name
Warabisterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Warabisterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,14,20,22-pentahydroxycholest-7-en-6-one; (2beta,3beta,5beta,14alpha,20r,22r)-form,3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eastern Bracken Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2.BETA.,3.BETA.,5.BETA.,22R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,14,20,22-TETRAHYDROXYCHOLEST-7-EN-6-ONE(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(2beta,3beta,5beta,22R)-3-(beta-D-Glucopyranosyloxy)-2,14,20,22-tetrahydroxycholest-7-en-6-one20117-33-37FV9TY7772Cholest-7-en-6-one, 3-(.beta.-D-glucopyranosyloxy)-2,14,20,22-tetrahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-Cholest-7-en-6-one, 3-(beta-D-glucopyranosyloxy)-2,14,20,22-tetrahydroxy-, (2beta,3beta,5beta,22R)-UNII-7FV9TY7772Warabisterone2,3,14,20,22-pentahydroxycholest-7-en-6-one; (2beta,3beta,5beta,14alpha,20r,22r)-form,3-o-beta-d-glucopyranoside蕨JUEEastern Bracken Fern

Cross References

Trusted external identifiers retained for this final record.

Cas
20117-33-3
Herb
HBIN040537HBIN003794
Npass
NPC79294
Tcmid
17689
Tcm Id
9026
Pub Chem
12314455
Tcmbank
TCMBANKIN009530TCMBANKIN054155
Etcm Ingredient
Ponasteroside A
Itcmdb Generated
ITX-INGREDIENT-CBD647603A7CITX-INGREDIENT-65134B92F664

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1
Mol Wt
626.7840000000004
Smiles
CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)O)O)O
Mol Log P
0.5633000000000019
In Ch Ikey
CNAKQRUFJWYXIC-PPOCGGKUSA-N
Tcm Name
蕨
Tcm Name2
JUE
Mol2 Path
/TCM_database/2003_3d_all/6982.mol2
Reference
6
Num Hdonors
8
Tcm Name En
Eastern Bracken Fern
Drug Likeness
0.187
Num Hacceptors
11
Isomeric Smiles
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)O)O
Canonical Smiles
CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)O)O)O
Herb Alias Names
20117-33-3WarabisteroneUNII-7FV9TY77727FV9TY7772(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneCholest-7-en-6-one, 3-(beta-D-glucopyranosyloxy)-2,14,20,22-tetrahydroxy-, (2beta,3beta,5beta,22R)-(2beta,3beta,5beta,22R)-3-(beta-D-Glucopyranosyloxy)-2,14,20,22-tetrahydroxycholest-7-en-6-oneCholest-7-en-6-one, 3-(.beta.-D-glucopyranosyloxy)-2,14,20,22-tetrahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-(2.BETA.,3.BETA.,5.BETA.,22R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,14,20,22-TETRAHYDROXYCHOLEST-7-EN-6-ONE
Molecular Weight
626.370
Molecular Weight
626.8 g/mol
Molecular Formula
C33H54O11
Molecular Formula
C33H54O11
Molecular Formula
C33H54O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.177