ITCMDBv1
IngredientID 29829

Physalin o

C28H32O10

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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
29829
Core Entity Id
36338
Source Entity Count
1
Preferred Name
Physalin o
Name En
Pubchem Id
101637228
Smiles Canonical
CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=CC5O)CC=CC7=O)C)O)C
Molecular Formula
C28H32O10
Molecular Weight
528.5540
Inchikey
QFAOFAWTSOFSQA-UHFFFAOYSA-N
Inchi
InChI=1S/C28H32O10/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/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3
Isomeric Smiles
CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=CC5O)CC=CC7=O)C)O)C
Cas Id
Ob Score
7.5397
Mol Logp
0.5098
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
0
Drug Likeness
0.2990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Physalin O
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Physalin O
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Physalin o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physalin o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
physalin o
Role
preferred
Source
TCMBank
Preferred
Yes
Name
physalin o
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25S)-25,27-Dihydrophysalin A
Role
alias
Source
HERB_v2
Preferred
No
Name
(25S)-25,27-Dihydrophysalin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
120849-18-5
Role
alias
Source
HERB_v2
Preferred
No
Name
120849-18-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-7,15b-Epoxy-3,5-(epoxyethano)naphtho[2',1':6,7]cyclonona[1,2,3-cd]benzofuran-1,6,13,18(4H,10H)-tetrone, 2a,3,5,5a,7,7a,8,13a,13b,14,15,15a-dodecahydro-7,8,15a-trihydroxy-2a,5,13a,17-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-7,15b-Epoxy-3,5-(epoxyethano)naphtho[2',1':6,7]cyclonona[1,2,3-cd]benzofuran-1,6,13,18(4H,10H)-tetrone, 2a,3,5,5a,7,7a,8,13a,13b,14,15,15a-dodecahydro-7,8,15a-trihydroxy-2a,5,13a,17-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,18-trihydroxy-1,14,21,25-tetramethyl-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
5,7,18-trihydroxy-1,14,21,25-tetramethyl-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
CHEBI:180760
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:180760
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC661114
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC661114
Role
alias
Source
HERB_v2
Preferred
No
Name
trihydroxy(tetramethyl)[?]tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
trihydroxy(tetramethyl)[?]tetrone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(25S)-25,27-Dihydrophysalin A120849-18-51H-7,15b-Epoxy-3,5-(epoxyethano)naphtho[2',1':6,7]cyclonona[1,2,3-cd]benzofuran-1,6,13,18(4H,10H)-tetrone, 2a,3,5,5a,7,7a,8,13a,13b,14,15,15a-dodecahydro-7,8,15a-trihydroxy-2a,5,13a,17-tetramethyl-5,7,18-trihydroxy-1,14,21,25-tetramethyl-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-tetroneCHEBI:180760NSC661114trihydroxy(tetramethyl)[?]tetrone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039753
Npass
NPC247450
Tcmsp
MOL007237
Sym Map
SMIT08712
Pub Chem
101637228445774894955896712225
Tcmbank
TCMBANKIN014207
Etcm Ingredient
physalin o
Itcmdb Generated
ITX-INGREDIENT-5848A24D0546

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H32O10/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/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3
Mol Wt
528.5540000000002
Smiles
CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=CC5O)CC=CC7=O)C)O)C
Mol Log P
0.5097999999999994
Version
v1,v2
In Ch Ikey
QFAOFAWTSOFSQA-UHFFFAOYSA-N
Ob Score
7.5397167.5397162177.54
Suppress
0
Num Hdonors
3
Drug Likeness
0.299
Num Hacceptors
10
Isomeric Smiles
CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=CC5O)CC=CC7=O)C)O)C
Molecule Weight
528.6
Canonical Smiles
CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=CC5O)CC=CC7=O)C)O)C
Herb Alias Names
(25S)-25,27-Dihydrophysalin A5,7,18-trihydroxy-1,14,21,25-tetramethyl-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-tetrone120849-18-5NSC661114trihydroxy(tetramethyl)[?]tetroneCHEBI:1807601H-7,15b-Epoxy-3,5-(epoxyethano)naphtho[2',1':6,7]cyclonona[1,2,3-cd]benzofuran-1,6,13,18(4H,10H)-tetrone, 2a,3,5,5a,7,7a,8,13a,13b,14,15,15a-dodecahydro-7,8,15a-trihydroxy-2a,5,13a,17-tetramethyl-
Molecular Weight
528.200
Molecular Weight
528.5 g/mol
Molecular Formula
C28H32O10
Molecular Formula
C28H32O10
Molecular Formula
C28H32O10
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.379