ITCMDBv1
IngredientID 25262

Lyoniol b

C20H32O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25262
Core Entity Id
31272
Source Entity Count
1
Preferred Name
Lyoniol b
Name En
Pubchem Id
168846
Smiles Canonical
CC1(C2C(O2)C3C1(C(C(C45CC(CCC4C3(C)O)C(C5)(C)O)O)O)O)C
Molecular Formula
C20H32O6
Molecular Weight
368.4700
Inchikey
PEPXNJLMNKYXFN-SUYOHCKESA-N
Inchi
InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,14+,15-,17+,18+,19?,20-/m0/s1
Isomeric Smiles
C[C@]1(CC23C[C@@H]1CC[C@H]2[C@@]([C@@H]4[C@H]5[C@H](O5)C([C@]4([C@@H]([C@H]3O)O)O)(C)C)(C)O)O
Cas Id
Ob Score
Mol Logp
0.1847
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.3900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lyoniol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lyoniol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lyoniol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lyoniol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
28836-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
28836-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
28894-74-8
Role
alias
Source
HERB_v2
Preferred
No
Name
28894-74-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9a-alpha-Methano-9aH-cyclopenta(b)heptalene-4,8,10,11,11a-beta,(1H)-pentol, 2-beta,3-beta-epoxy-2,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10-beta,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9a-alpha-Methano-9aH-cyclopenta(b)heptalene-4,8,10,11,11a-beta,(1H)-pentol, 2-beta,3-beta-epoxy-2,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10-beta,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40276585
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40276585
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetyllyoniatoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetyllyoniatoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Grayanotoxane-5,6,7,10,16-pentol, 2,3-epoxy-, (2-beta,3-beta,6-beta,7-alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grayanotoxane-5,6,7,10,16-pentol, 2,3-epoxy-, (2-beta,3-beta,6-beta,7-alpha)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol(2S,3S,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol28836-75-128894-74-87,9a-alpha-Methano-9aH-cyclopenta(b)heptalene-4,8,10,11,11a-beta,(1H)-pentol, 2-beta,3-beta-epoxy-2,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10-beta,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-DTXSID40276585DeacetyllyoniatoxinGrayanotoxane-5,6,7,10,16-pentol, 2,3-epoxy-, (2-beta,3-beta,6-beta,7-alpha)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034018
Tcmid
13240
Tcm Id
20350232812631
Pub Chem
168846
Tcmbank
TCMBANKIN022107
Etcm Ingredient
Lyoniol B
Itcmdb Generated
ITX-INGREDIENT-D948DBFFF56B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,14+,15-,17+,18+,19?,20-/m0/s1
Mol Wt
368.4700000000001
Smiles
CC1(C2C(O2)C3C1(C(C(C45CC(CCC4C3(C)O)C(C5)(C)O)O)O)O)C
Mol Log P
0.1847
In Ch Ikey
PEPXNJLMNKYXFN-SUYOHCKESA-N
Num Hdonors
5
Drug Likeness
0.39
Num Hacceptors
6
Isomeric Smiles
C[C@]1(CC23C[C@@H]1CC[C@H]2[C@@]([C@@H]4[C@H]5[C@H](O5)C([C@]4([C@@H]([C@H]3O)O)O)(C)C)(C)O)O
Canonical Smiles
CC1(C2C(O2)C3C1(C(C(C45CC(CCC4C3(C)O)C(C5)(C)O)O)O)O)C
Herb Alias Names
DeacetyllyoniatoxinDTXSID40276585Grayanotoxane-5,6,7,10,16-pentol, 2,3-epoxy-, (2-beta,3-beta,6-beta,7-alpha)-7,9a-alpha-Methano-9aH-cyclopenta(b)heptalene-4,8,10,11,11a-beta,(1H)-pentol, 2-beta,3-beta-epoxy-2,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10-beta,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-28894-74-8(2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol(2S,3S,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol28836-75-1(2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecane-2,3,4,10,15-pentol
Molecular Weight
368.220
Molecular Weight
368.5 g/mol
Molecular Formula
C20H32O6
Molecular Formula
C20H32O6
Molecular Formula
C20H32O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.168
Quantitative Estimate Of Drug Likeness（Qed）
0.390