ITCMDBv1
IngredientID 29828

Physalin m

C28H32O9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29828
Core Entity Id
36337
Source Entity Count
1
Preferred Name
Physalin m
Name En
Pubchem Id
15609522
Smiles Canonical
CC1C(=O)OC2CC1(C3C(=O)C4(C5CC=C6C=CCC(=O)C6(C5CCC7(C3(C2(OC7=O)C)O4)O)C)O)C
Molecular Formula
C28H32O9
Molecular Weight
512.5550
Inchikey
DRSSQOIGUIMEGX-ILWTWGIQSA-N
Inchi
InChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3/t13-,15+,16-,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1
Isomeric Smiles
C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@@H]3C(=O)[C@]4([C@@H]5CC=C6C=CCC(=O)[C@@]6([C@H]5CC[C@]7([C@]3([C@]2(OC7=O)C)O4)O)C)O)C
Cas Id
Ob Score
Mol Logp
1.5390
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
0
Drug Likeness
0.4630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Physalin M
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Physalin m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physalin m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
挂金灯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA JIN DENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Franchet Groundcherry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo(20.3.1.12,5.03,18.03,21.06,15.09,14)heptacosa-8,10-diene-13,19,24,27-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
117591-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
117591-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191688
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191688
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801318389
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801318389
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

挂金灯GUA JIN DENGFranchet Groundcherry(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo(20.3.1.12,5.03,18.03,21.06,15.09,14)heptacosa-8,10-diene-13,19,24,27-tetrone(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone117591-92-1CHEBI:191688DTXSID801318389

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039752
Tcmid
17230
Pub Chem
1560952276900148
Tcmbank
TCMBANKIN048142

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3/t13-,15+,16-,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1
Mol Wt
512.5550000000004
Mol Log P
1.539
In Ch Ikey
DRSSQOIGUIMEGX-ILWTWGIQSA-N
Tcm Name
挂金灯
Tcm Name2
GUA JIN DENG
Mol2 Path
/TCM_database/2007_3d_all/17244.mol2
Reference
3735
Num Hdonors
2
Tcm Name En
Franchet Groundcherry
Drug Likeness
0.463
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@@H]3C(=O)[C@]4([C@@H]5CC=C6C=CCC(=O)[C@@]6([C@H]5CC[C@]7([C@]3([C@]2(OC7=O)C)O4)O)C)O)C
Canonical Smiles
CC1C(=O)OC2CC1(C3C(=O)C4(C5CC=C6C=CCC(=O)C6(C5CCC7(C3(C2(OC7=O)C)O4)O)C)O)C
Herb Alias Names
(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone117591-92-1(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo(20.3.1.12,5.03,18.03,21.06,15.09,14)heptacosa-8,10-diene-13,19,24,27-tetroneCHEBI:191688DTXSID801318389
Molecular Weight
512.5 g/mol
Molecular Formula
C28H32O9
Num Rotatable Bonds
0