Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30925
- Core Entity Id
- 37557
- Source Entity Count
- 1
- Preferred Name
- Psilotin
- Name En
- Pubchem Id
- 6452048
- Smiles Canonical
- C1C=CC(=O)OC1C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C17H20O8
- Molecular Weight
- 352.3390
- Inchikey
- NHQCBCFHSBCPOB-HJIDVSFMSA-N
- Inchi
- InChI=1S/C17H20O8/c18-8-12-14(20)15(21)16(22)17(25-12)23-10-6-4-9(5-7-10)11-2-1-3-13(19)24-11/h1,3-7,11-12,14-18,20-22H,2,8H2/t11-,12+,14+,15-,16+,17+/m0/s1
- Isomeric Smiles
- C1C=CC(=O)O[C@@H]1C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5905
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psilotin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psilotin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Psilotin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
psilotin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4624-52-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4624-52-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40196779
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40196779
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-4624-52-6DTXSID40196779
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041107
Npass
NPC27340
Tcmid
18071
Pub Chem
6452048
Tcmbank
TCMBANKIN001234
Etcm Ingredient
Psilotin
Itcmdb Generated
ITX-INGREDIENT-C4C2AC42C2DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O8/c18-8-12-14(20)15(21)16(22)17(25-12)23-10-6-4-9(5-7-10)11-2-1-3-13(19)24-11/h1,3-7,11-12,14-18,20-22H,2,8H2/t11-,12+,14+,15-,16+,17+/m0/s1
Mol Wt
352.3390000000001
Smiles
C1C=CC(=O)OC1C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-0.5905000000000002
In Ch Ikey
NHQCBCFHSBCPOB-HJIDVSFMSA-N
Num Hdonors
4
Drug Likeness
0.53
Num Hacceptors
8
Isomeric Smiles
C1C=CC(=O)O[C@@H]1C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1C=CC(=O)OC1C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
4624-52-62H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-DTXSID40196779
Molecular Weight
352.120
Molecular Weight
352.3 g/mol
Molecular Formula
C17H20O8
Molecular Formula
C17H20O8
Molecular Formula
C17H20O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.673
Quantitative Estimate Of Drug Likeness（Qed）
0.530