Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36349
- Core Entity Id
- 43597
- Source Entity Count
- 1
- Preferred Name
- Veranisatin a
- Name En
- Pubchem Id
- 127870
- Smiles Canonical
- CC1CCC2(C13CC(C(C24COC4=O)(COC)O)OC(=O)C3O)O
- Molecular Formula
- C16H22O8
- Molecular Weight
- 342.3440
- Inchikey
- LXPKORXZVZPYLY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3
- Isomeric Smiles
- CC1CCC2(C13CC(C(C24COC4=O)(COC)O)OC(=O)C3O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2555
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Veranisatin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Veranisatin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Veranisatin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Veranisatin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
veranisatin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
153445-92-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
153445-92-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,11-trihydroxy-7-(methoxymethyl)-2-methylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,11-trihydroxy-7-(methoxymethyl)-2-methylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175343
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175343
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20934752
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20934752
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(6H-4,9a-methanocyclopent(d)-oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-5-(methoxymethyl)-9-methyl-1,5,6a-trihydroxy-, (1R-(1-alpha,4-beta,5-beta,6-beta,6a- beta,9-alpha,9a-beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(6H-4,9a-methanocyclopent(d)-oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-5-(methoxymethyl)-9-methyl-1,5,6a-trihydroxy-, (1R-(1-alpha,4-beta,5-beta,6-beta,6a- beta,9-alpha,9a-beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methyl-, (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methyl-, (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione153445-92-25,7,11-trihydroxy-7-(methoxymethyl)-2-methylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dioneCHEBI:175343DTXSID20934752Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-Spiro(6H-4,9a-methanocyclopent(d)-oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-5-(methoxymethyl)-9-methyl-1,5,6a-trihydroxy-, (1R-(1-alpha,4-beta,5-beta,6-beta,6a- beta,9-alpha,9a-beta))-Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methyl-, (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047803
Tcmid
22368
Sym Map
SMIT27398
Pub Chem
127870
Tcmbank
TCMBANKIN008325
Etcm Ingredient
Veranisatin A
Itcmdb Generated
ITX-INGREDIENT-EE68D69F3F87ITX-INGREDIENT-FE3369743870
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3
Mol Wt
342.344
Smiles
CC1CCC2(C13CC(C(C24COC4=O)(COC)O)OC(=O)C3O)O
Mol Log P
-1.255499999999999
Version
v2
In Ch Ikey
LXPKORXZVZPYLY-UHFFFAOYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.532
Num Hacceptors
8
Isomeric Smiles
CC1CCC2(C13CC(C(C24COC4=O)(COC)O)OC(=O)C3O)O
Canonical Smiles
CC1CCC2(C13CC(C(C24COC4=O)(COC)O)OC(=O)C3O)O
Herb Alias Names
153445-92-25,7,11-trihydroxy-7-(methoxymethyl)-2-methylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione(1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dioneHexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-DTXSID20934752CHEBI:175343Spiro(6H-4,9a-methanocyclopent(d)-oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-5-(methoxymethyl)-9-methyl-1,5,6a-trihydroxy-, (1R-(1-alpha,4-beta,5-beta,6-beta,6a- beta,9-alpha,9a-beta))-Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methyl-, (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione
Molecular Weight
342.130
Molecular Weight
342.34 g/mol
Molecular Formula
C16H22O8
Molecular Formula
C16H22O8
Molecular Formula
C16H22O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.217
Quantitative Estimate Of Drug Likeness（Qed）
0.532