ITCMDBv1
IngredientID 17374

Diosgenin palmitate

C43H72O4

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17374
Core Entity Id
22480
Source Entity Count
1
Preferred Name
Diosgenin palmitate
Name En
Pubchem Id
21159048
Smiles Canonical
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C
Molecular Formula
C43H72O4
Molecular Weight
653.0450
Inchikey
UTLFPCHHNIPLBC-PUYSEAGNSA-N
Inchi
InChI=1S/C43H72O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(44)46-34-23-25-41(4)33(28-34)20-21-35-36(41)24-26-42(5)37(35)29-38-40(42)32(3)43(47-38)27-22-31(2)30-45-43/h20,31-32,34-38,40H,6-19,21-30H2,1-5H3/t31-,32+,34+,35-,36+,37+,38+,40+,41+,42+,43-/m1/s1
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C[C@H]5[C@@H]4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C
Cas Id
Ob Score
33.5790
Mol Logp
11.7461
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
15
Drug Likeness
0.1000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Diosgenin Palmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diosgenin palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diosgenin palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diosgenin palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diosgenin palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4952-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4952-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Diosgenin palmitate?
Role
alias
Source
HERB_v2
Preferred
No
Name
Diosgenin palmitate?
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A5028
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A5028
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3182551
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3182551
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(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] hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(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] hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
diosgenin palmitate
Role
alias
Source
TCMBank
Preferred
No
Name
Yamogenin palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yamogenin palmitate
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

4952-66-3Diosgenin palmitate?EX-A5028SCHEMBL3182551[(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] hexadecanoateYamogenin palmitate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024181HBIN048586
Npass
NPC97416
Tcmid
644422865
Tcmsp
MOL000138
Sym Map
SMIT02804
Pub Chem
211590485316920
Tcmbank
TCMBANKIN024295TCMBANKIN031092
Etcm Ingredient
Diosgenin palmitateYamogenin palmitate
Itcmdb Generated
ITX-INGREDIENT-3AD73F8DA778ITX-INGREDIENT-C3ADB1367A7B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C43H72O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(44)46-34-23-25-41(4)33(28-34)20-21-35-36(41)24-26-42(5)37(35)29-38-40(42)32(3)43(47-38)27-22-31(2)30-45-43/h20,31-32,34-38,40H,6-19,21-30H2,1-5H3/t31-,32+,34+,35-,36+,37+,38+,40+,41+,42+,43-/m1/s1
Mol Wt
653.0450000000001
Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C
Mol Log P
11.74609999999999
Version
v1,v2
In Ch Ikey
UTLFPCHHNIPLBC-PUYSEAGNSA-N
Ob Score
33.57933.57917333.57917331
Suppress
0
Num Hdonors
0
Drug Likeness
0.1
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C[C@H]5[C@@H]4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C
Molecule Weight
653.15
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C
Herb Alias Names
4952-66-3Diosgenin palmitate?SCHEMBL3182551EX-A5028[(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] hexadecanoate
Molecular Weight
652.540
Molecular Weight
653.15
Molecular Formula
C43H72O4
Molecular Formula
C43H72O4
Molecular Formula
C43H72O4
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.100