ITCMDBv1
IngredientID 29823

Physalin a

C28H30O10

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Herb: 5Ingredient: 1Target: 3Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29823
Core Entity Id
36330
Source Entity Count
1
Preferred Name
Physalin a
Name En
Pubchem Id
101650336
Smiles Canonical
CC12CC(C3(C45C1C(=O)C(O4)(C6C(CCC5(C(=O)O3)O)C7(C(=CC6O)CC=CC7=O)C)O)C)OC(=O)C2=C
Molecular Formula
C28H30O10
Molecular Weight
526.5380
Inchikey
VELDODQHYQSJOF-RPKVKFPNSA-N
Inchi
InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1
Isomeric Smiles
C[C@]12C[C@H]([C@]3([C@]45[C@H]1C(=O)[C@](O4)([C@H]6[C@H](CC[C@@]5(C(=O)O3)O)[C@@]7(C(=C[C@H]6O)CC=CC7=O)C)O)C)OC(=O)C2=C
Cas Id
Ob Score
77.0779
Mol Logp
0.4299
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
0
Drug Likeness
0.2300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Physalin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Physalin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Physalin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physalin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
physalin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
23027-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
23027-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762186
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762186
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50437351
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50437351
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50437351
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:191715
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191715
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504741
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504741
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL504741
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401318470
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401318470
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9942
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9942
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-29744
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-29744
Role
alias
Source
itcmdb_public
Preferred
No
Name
Physalin A
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone23027-91-0AKOS040762186BDBM50437351CHEBI:191715CHEMBL504741DTXSID401318470HY-N9942MS-29744

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039747
Tcmid
17225
Tcmsp
MOL007235MOL009664
Sym Map
SMIT00686
Pub Chem
101650336123142181231421913471521244577487
Tcmbank
TCMBANKIN019878
Etcm Ingredient
Physalin A
Itcmdb Generated
ITX-INGREDIENT-F030C3BA4612

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1
Mol Wt
526.5380000000002
Smiles
CC12CC(C3(C45C1C(=O)C(O4)(C6C(CCC5(C(=O)O3)O)C7(C(=CC6O)CC=CC7=O)C)O)C)OC(=O)C2=C
Mol Log P
0.4298999999999993
Version
v1,v2
In Ch Ikey
VELDODQHYQSJOF-RPKVKFPNSA-N
Ob Score
77.07792277.0779224177.078
Suppress
0
Num Hdonors
3
Drug Likeness
0.23
Num Hacceptors
10
Isomeric Smiles
C[C@]12C[C@H]([C@]3([C@]45[C@H]1C(=O)[C@](O4)([C@H]6[C@H](CC[C@@]5(C(=O)O3)O)[C@@]7(C(=C[C@H]6O)CC=CC7=O)C)O)C)OC(=O)C2=C
Molecule Weight
526.58
Canonical Smiles
CC12CC(C3(C45C1C(=O)C(O4)(C6C(CCC5(C(=O)O3)O)C7(C(=CC6O)CC=CC7=O)C)O)C)OC(=O)C2=C
Herb Alias Names
23027-91-0(1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetroneCHEMBL504741CHEBI:191715DTXSID401318470HY-N9942BDBM50437351AKOS040762186MS-29744
Molecular Weight
526.180
Molecular Weight
526.5 g/mol
Molecule Formula
C28H30O10
Molecular Formula
C28H30O10
Molecular Formula
C28H30O10
Molecular Formula
C28H30O10
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.299