ITCMDBv1
IngredientID 1050

Diosgenin,dehydro

C27H40O2

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 5Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1050
Core Entity Id
4360
Source Entity Count
1
Preferred Name
Diosgenin,dehydro
Name En
Pubchem Id
131751534
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@](C( [H])([H])[H])([H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])=C1O[H]
Molecular Formula
C27H40O2
Molecular Weight
396.6150
Inchikey
YEQBGJNMHDZXRG-ASBKZRTJSA-N
Inchi
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1
Cas Id
Ob Score
12.6680
Mol Logp
6.5191
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.4640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
25-D-Spirosta-3,5-Diene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delta3,5-Deoxytigogenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Diosgenin,Dehydro
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
25-D-Spirosta-3,5-Diene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
25-d-spirosta-3,5-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
25-d-spirosta-3,5-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
25D-Spirosta-3,5-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25D-Spirosta-3,5-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delta3,5-Deoxytigogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delta3,5-Deoxytigogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delta3,5-Deoxytigogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta3,5-deoxytigogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta3,5-deoxytigogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diosgenin,Dehydro
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diosgenin,dehydro
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diosgenin,dehydro
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
穿龙薯蓣; 山萆薢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蜀葵叶薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN LONG SHU YU; SHAN BI XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHU KUI YE SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HoI Iyhock-Iike Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Nippon Yam ; Mountain Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(25R)-Spirosta-3,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-Spirosta-3,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.(3,5)-Diosgenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.(3,5)-Diosgenin
Role
alias
Source
HERB_v2
Preferred
No
Name
1672-65-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1672-65-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Deoxy-delta3-diosgenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Deoxy-delta3-diosgenin
Role
alias
Source
HERB_v2
Preferred
No
Name
D3,5-Deoxytigogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
D3,5-Deoxytigogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
DIOSGENIN,DEHYDRO
Role
alias
Source
HERB_v2
Preferred
No
Name
DIOSGENIN,DEHYDRO
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30937294
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30937294
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 355453
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 355453
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3685003
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3685003
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-I-61
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-I-61
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirosta-3,5-dien
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirosta-3,5-dien #
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirosta-3,5-diene, (25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirosta-3,5-diene, (25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
YEQBGJNMHDZXRG-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
YEQBGJNMHDZXRG-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

25-D-Spirosta-3,5-DieneDelta3,5-Deoxytigogenin25D-Spirosta-3,5-diene穿龙薯蓣; 山萆薢蜀葵叶薯蓣CHUAN LONG SHU YU; SHAN BI XIESHU KUI YE SHU YUHoI Iyhock-Iike YamNippon Yam ; Mountain Yam(25R)-Spirosta-3,5-diene.delta.(3,5)-Diosgenin1672-65-73-Deoxy-delta3-diosgeninD3,5-DeoxytigogeninDTXSID30937294NSC 355453SCHEMBL3685003SR-I-61Spirosta-3,5-dienSpirosta-3,5-dien #Spirosta-3,5-diene, (25R)-YEQBGJNMHDZXRG-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Cas
1672-65-7
Herb
HBIN004669HBIN023174HBIN024178
Npass
NPC218199
Tcmid
249812526430868
Tcmsp
MOL000134MOL000140
Sym Map
SMIT02800SMIT02806SMIT18744
Pub Chem
131751534337494587211
Tcmbank
TCMBANKIN055678TCMBANKIN057296
Etcm Ingredient
25D-Spirosta-3,5-dieneDelta3,5-Deoxytigogenin
Itcmdb Generated
ITX-INGREDIENT-1466313D749EITX-INGREDIENT-8F19CF5ED9F1ITX-INGREDIENT-CEF6118042ACITX-INGREDIENT-FDAF5B9C58AB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20?,21?,22?,23+,24+,25+,26+,27-/m1/s1
Mol Wt
396.6150000000002
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@](C( [H])([H])[H])([H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])=C1O[H]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@]4([H])[C@@]([H])(O[C@]5(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([ H])C([H])([H])O5)[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])=C1[H]
Mol Log P
6.519100000000008
Version
v1,v2
In Ch Ikey
YEQBGJNMHDZXRG-ASBKZRTJSA-NYEQBGJNMHDZXRG-UBRUKMDESA-NYEQBGJNMHDZXRG-UHFFFAOYSA-N
Ob Score
12.66812.6680567415.3939474615.394
Suppress
0
Tcm Name
穿龙薯蓣; 山萆薢蜀葵叶薯蓣
Tcm Name2
CHUAN LONG SHU YU; SHAN BI XIESHU KUI YE SHU YU
Mol2 Path
/TCM_database/2003_3d_all/2187.mol2/TCM_database/2003_3d_all/7880.mol2
Reference
10, 6606660
Num Hdonors
0
Tcm Name En
HoI Iyhock-Iike Yam Nippon Yam ; Mountain Yam
Drug Likeness
0.464
Num Hacceptors
2
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)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)C)C)C)OC1
Molecule Weight
396.67412.67
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1
Herb Alias Names
DIOSGENIN,DEHYDROSR-I-61Spirosta-3,5-dien #.delta.(3,5)-DiosgeninYEQBGJNMHDZXRG-UHFFFAOYSA-N
Molecular Weight
396.300412.300
Molecular Formula
C27H40O2C27H40O3
Molecular Formula
C27H40O2C27H40O3
Molecular Formula
C27H40O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.7490.853
Quantitative Estimate Of Drug Likeness（Qed）
0.4630.464