Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6840
- Core Entity Id
- 10783
- Source Entity Count
- 1
- Preferred Name
- 5beta,6beta-epoxyphysalin b
- Name En
- Pubchem Id
- 124356
- Smiles Canonical
- CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C
- Molecular Formula
- C28H30O10
- Molecular Weight
- 526.5380
- Inchikey
- VSLWNSSUMFSGFF-CBSFSRJCSA-N
- Inchi
- InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17-,18-,22-,23-,24-,25-,26+,27?,28?/m0/s1
- Isomeric Smiles
- C[C@@]12C[C@H]3[C@]4(C56[C@H]1C(=O)C(O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7682
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5Beta,6Beta-Epoxyphysalin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5Beta,6Beta-Epoxyphysalin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5beta,6beta-Epoxyphysalin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5beta,6beta-epoxyphysalin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5beta,6beta-epoxyphysalin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5beta,6beta-epoxyphysalin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic acid, 5,6:14,17:14,27-triepoxy-13,20,22-trihydroxy-1,15-dioxo-, gamma-lactone delta-lactone, (5beta,6beta,14alpha,16beta,22alpha,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic acid, 5,6:14,17:14,27-triepoxy-13,20,22-trihydroxy-1,15-dioxo-, gamma-lactone delta-lactone, (5beta,6beta,14alpha,16beta,22alpha,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Epxoyphysalin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Epxoyphysalin B
Role
alias
Source
HERB_v2
Preferred
No
Name
5β,6β-epoxyphysalin b
Role
alias
Source
TCMBank
Preferred
No
Name
Physalin F
Role
alias
Source
HERB_v2
Preferred
No
Name
Physalin F
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic acid, 5,6:14,17:14,27-triepoxy-13,20,22-trihydroxy-1,15-dioxo-, gamma-lactone delta-lactone, (5beta,6beta,14alpha,16beta,22alpha,25S)-5,6-Epxoyphysalin B5β,6β-epoxyphysalin bPhysalin F
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011456
Tcmid
257807186
Sym Map
SMIT18966
Pub Chem
124356
Tcmbank
TCMBANKIN039411
Etcm Ingredient
5beta,6beta-Epoxyphysalin B
Itcmdb Generated
ITX-INGREDIENT-242EDF1DF11A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17-,18-,22-,23-,24-,25-,26+,27?,28?/m0/s1
Mol Wt
526.5380000000004
Smiles
CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C
Mol Log P
0.7682000000000004
Version
v1,v2
In Ch Ikey
VSLWNSSUMFSGFF-CBSFSRJCSA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/2813.mol2
Reference
6
Num Hdonors
1
Drug Likeness
0.356
Num Hacceptors
10
Isomeric Smiles
C[C@@]12C[C@H]3[C@]4(C56[C@H]1C(=O)C(O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C
Canonical Smiles
CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C
Herb Alias Names
Physalin F5,6-Epxoyphysalin B16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic acid, 5,6:14,17:14,27-triepoxy-13,20,22-trihydroxy-1,15-dioxo-, gamma-lactone delta-lactone, (5beta,6beta,14alpha,16beta,22alpha,25S)-
Molecular Weight
526.180
Molecular Formula
C28H30O10
Molecular Formula
C28H30O10
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.744
Quantitative Estimate Of Drug Likeness（Qed）
0.274