ITCMDBv1
IngredientID 17362

Diosgenin

C27H42O3

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Relationship Network

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

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Herb: 12Ingredient: 1Reference: 11Target: 12Links: 35
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17362
Core Entity Id
22467
Source Entity Count
1
Preferred Name
Diosgenin
Name En
Pubchem Id
137704703
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
Molecular Formula
C27H42O3
Molecular Weight
414.6300
Inchikey
WQLVFSAGQJTQCK-VKROHFNGSA-N
Inchi
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/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)C)C)OC1
Cas Id
512-04-9
Ob Score
80.8779
Mol Logp
5.7139
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.5160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Diosgenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diosgenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diosgenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
diosgenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
diosgenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(20R,25R)-Spirost-5-en-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(20R,25R)-Spirost-5-en-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-5-Spirosten-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3beta,25R)-spirost-5-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,25R)-spirost-5-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-epi-Yamogenin
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-Hydroxy-5-spirostene
Role
alias
Source
TCMBank
Preferred
No
Name
512-04-9
Role
alias
Source
TCMBank
Preferred
No
Name
512-04-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
512-04-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-8024
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402315
Role
alias
Source
TCMBank
Preferred
No
Name
C08898
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6803
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6803
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4629
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4629
Role
alias
Source
HERB_v2
Preferred
No
Name
D1634_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Diosgenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Diosgenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
K49P2K8WLX
Role
alias
Source
itcmdb_public
Preferred
No
Name
K49P2K8WLX
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-028-744-580
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 226132
Role
alias
Source
TCMBank
Preferred
No
Name
Nitogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nitogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirost-5-en-3-ol, (3beta,25S)-
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-K49P2K8WLX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-K49P2K8WLX
Role
alias
Source
itcmdb_public
Preferred
No
Name
diosgenin
Role
alias
Source
TCMBank
Preferred
No
Name
nitogenin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(20R,25R)-Spirost-5-en-3beta-ol(25R)-5-Spirosten-3beta-ol(3beta,25R)-spirost-5-en-3-ol22-epi-Yamogenin3beta-Hydroxy-5-spirostene512-04-9AC-8024AKOS025402315C08898CCRIS 6803CHEBI:4629D1634_SIGMADiosgenineK49P2K8WLXMolPort-028-744-580NSC 226132NitogeninSpirost-5-en-3-ol, (3beta,25S)-UNII-K49P2K8WLX

Cross References

Trusted external identifiers retained for this final record.

Cas
512-04-9
Hit
C0031
Herb
HBIN024164
Npass
NPC242419
Tcmid
6439
Tcmsp
MOL000546
Sym Map
SMIT00060
Tcm Id
127811278214895156841568518084180851995519956199571995822435224364840
Pub Chem
13770470399474
Tcmbank
TCMBANKIN000064
Etcm Ingredient
diosgenin
Itcmdb Generated
ITX-INGREDIENT-911B2FACE0C0

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
In Ch I
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Mol Wt
414.6300000000002
Cas Id
512-04-9
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
Mol Log P
5.713900000000007
Version
v1,v2
In Ch Ikey
WQLVFSAGQJTQCK-VKROHFNGSA-N
Ob Score
80.8779249180.87792580.878
Suppress
0
Num Hdonors
1
Drug Likeness
0.516
Num Hacceptors
3
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)C)C)OC1
Molecule Weight
414.69
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
Herb Alias Names
512-04-9Nitogenin(3beta,25R)-spirost-5-en-3-olDiosgenineUNII-K49P2K8WLXK49P2K8WLX(20R,25R)-Spirost-5-en-3beta-olCCRIS 6803CHEBI:4629
Molecular Weight
414.310
Molecular Weight
414.62
Molecule Formula
C27H42O3
Molecular Formula
C27H42O3
Molecular Formula
C27H42O3
Molecular Formula
C27H42O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.516