ITCMDBv1
IngredientID 29826

Physalin d

C28H32O11

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29826
Core Entity Id
36335
Source Entity Count
1
Preferred Name
Physalin d
Name En
Pubchem Id
139594808
Smiles Canonical
CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C
Molecular Formula
C28H32O11
Molecular Weight
544.5530
Inchikey
DUGJJSWZRHBJJK-UHFFFAOYSA-N
Inchi
InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3
Isomeric Smiles
CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C
Cas Id
Ob Score
86.7420
Mol Logp
-0.2774
Num H Donors
3
Num H Acceptors
11
Num Rotatable Bonds
0
Drug Likeness
0.3440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Physalin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Physalin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Physalin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physalin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
physalin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5S,8S,9R,14R,15R,17R,21S,24R,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5S,8S,9R,14R,15R,17R,21S,24R,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone .delta.-lactone, (5.alpha.,6.beta.,14.alpha.,16.beta.,22.alpha.,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone .delta.-lactone, (5.alpha.,6.beta.,14.alpha.,16.beta.,22.alpha.,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone, .delta.-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone, .delta.-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
54980-22-2
Role
alias
Source
HERB_v2
Preferred
No
Name
54980-22-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1969989
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1969989
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC288728
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC288728
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone(2S,5S,8S,9R,14R,15R,17R,21S,24R,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone .delta.-lactone, (5.alpha.,6.beta.,14.alpha.,16.beta.,22.alpha.,25S)-16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone, .delta.-lactone5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone54980-22-2CHEMBL1969989NSC288728

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039750
Tcmid
17228
Tcmsp
MOL007236
Sym Map
SMIT08711
Pub Chem
13959480843107144575286497179545857972551426
Tcmbank
TCMBANKIN025190
Etcm Ingredient
Physalin D
Itcmdb Generated
ITX-INGREDIENT-A00C67E4C8D3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3
Mol Wt
544.5530000000003
Smiles
CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C
Mol Log P
-0.277399999999999
Version
v1,v2
In Ch Ikey
DUGJJSWZRHBJJK-UHFFFAOYSA-N
Ob Score
86.74286.7421135786.742114
Suppress
0
Num Hdonors
3
Drug Likeness
0.344
Num Hacceptors
11
Isomeric Smiles
CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C
Molecule Weight
544.6
Canonical Smiles
CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C
Herb Alias Names
54980-22-25,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetroneNSC288728CHEMBL1969989NSC-288728(1R,2S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone(2S,5S,8S,9R,14R,15R,17R,21S,24R,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone .delta.-lactone, (5.alpha.,6.beta.,14.alpha.,16.beta.,22.alpha.,25S)-16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone, .delta.-lactone
Molecular Weight
544.190
Molecular Weight
544.5 g/mol
Molecular Formula
C28H32O11
Molecular Formula
C28H32O11
Molecular Formula
C28H32O11
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.271