ITCMDBv1
IngredientID 17375

Diosgenin tetraglycoside

C51H82O20

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17375
Core Entity Id
22481
Source Entity Count
1
Preferred Name
Diosgenin tetraglycoside
Name En
Pubchem Id
328441
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])[C@]([H ])(C([H])([H])[H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]([H])([C@]([H])(O[C@]([H])(O[C@@]7([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@] ([H])(O[H])[C@]([H])(O[C@]([H])(O[C@@]8([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])C([H])([H])[H])C9([H])[H])[C@@]% 10([H])C([H])([H])O[H])O%10
Molecular Formula
C51H82O20
Molecular Weight
1015.1970
Inchikey
OZIHYFWYFUSXIS-UHFFFAOYSA-N
Inchi
InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
0.0935
Num H Donors
10
Num H Acceptors
20
Num Rotatable Bonds
9
Drug Likeness
0.1370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Diosgenin tetraglycoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diosgenin tetraglycoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diosgenin tetraglycoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diosgenin tetraglycoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蚤休
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
2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
50773-42-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
50773-42-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2004307
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2004307
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-56973
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-56973
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50965019
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50965019
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formosanin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Formosanin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-15499
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-15499
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-306864
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC306864
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

蚤休ZAO XIUManyleaf Paris2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol50773-42-7CHEMBL2004307DA-56973DTXSID50965019Formosanin CLS-15499NSC-306864NSC306864

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024182
Npass
NPC269297
Tcmid
25826
Pub Chem
328441
Tcmbank
TCMBANKIN040600
Etcm Ingredient
Diosgenin tetraglycoside
Itcmdb Generated
ITX-INGREDIENT-D9E8580C748B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3
Mol Wt
1015.197000000001
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])[C@]([H ])(C([H])([H])[H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]([H])([C@]([H])(O[C@]([H])(O[C@@]7([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@] ([H])(O[H])[C@]([H])(O[C@]([H])(O[C@@]8([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])C([H])([H])[H])C9([H])[H])[C@@]% 10([H])C([H])([H])O[H])O%10
Mol Log P
0.09350000000000902
In Ch Ikey
OZIHYFWYFUSXIS-UHFFFAOYSA-N
Tcm Name
蚤休
Tcm Name2
ZAO XIU
Mol2 Path
/TCM_database/2003_3d_all/2563.mol2
Reference
6
Num Hdonors
10
Tcm Name En
Manyleaf Paris
Drug Likeness
0.137
Num Hacceptors
20
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)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(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
Herb Alias Names
50773-42-7Formosanin CNSC3068642-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triolCHEMBL2004307DTXSID50965019NSC-306864DA-56973LS-15499
Molecular Weight
1014.540
Molecular Weight
1015.2 g/mol
Molecular Formula
C51H82O20
Molecular Formula
C52H84O19
Molecular Formula
C51H82O20
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.042
Quantitative Estimate Of Drug Likeness（Qed）
0.137