ITCMDBv1
IngredientID 36514

Viscidulin b

C17H22O5

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36514
Core Entity Id
43779
Source Entity Count
1
Preferred Name
Viscidulin b
Name En
Pubchem Id
442327
Smiles Canonical
CC1C2C(CC(=C)C3CC4C(C3C2OC1=O)(O4)C)OC(=O)C
Molecular Formula
C17H22O5
Molecular Weight
306.3580
Inchikey
CZIGIXZHIBZWBA-MGCWZZKMSA-N
Inchi
InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
1.8493
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.4200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Viscidulin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Viscidulin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Viscidulin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
viscidulin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,5S,6R,7S,10R,12S,14R)-5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5S,6R,7S,10R,12S,14R)-5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0,.0,]tetradecan-7-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,4R,4aR,8aR,9aS)-4-hydroxy-3,5-dimethylene-8a-vinyl-3a,4,4a,8,9,9a-hexahydrofuro(3,2-g)isochromene-2,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,4R,4aR,8aR,9aS)-4-hydroxy-3,5-dimethylene-8a-vinyl-3a,4,4a,8,9,9a-hexahydrofuro(3,2-g)isochromene-2,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
35144-10-6
Role
alias
Source
HERB_v2
Preferred
No
Name
35144-10-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09587
Role
alias
Source
HERB_v2
Preferred
No
Name
C09587
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9999
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9999
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108551
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108551
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,5S,6R,7S,10R)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5S,6R,7S,10R)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,5S,6R,7S,10R,12S,14R)-5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl acetic acid(1S,2S,5S,6R,7S,10R,12S,14R)-5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0,.0,]tetradecan-7-yl acetic acid(3aS,4R,4aR,8aR,9aS)-4-hydroxy-3,5-dimethylene-8a-vinyl-3a,4,4a,8,9,9a-hexahydrofuro(3,2-g)isochromene-2,6-dione35144-10-6C09587CHEBI:9999Q27108551[(1S,2S,5S,6R,7S,10R)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048010
Npass
NPC184145
Tcmid
22517
Pub Chem
442327
Tcmbank
TCMBANKIN032550
Etcm Ingredient
Viscidulin B
Itcmdb Generated
ITX-INGREDIENT-D33CD1140946

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1
Mol Wt
306.3580000000001
Smiles
CC1C2C(CC(=C)C3CC4C(C3C2OC1=O)(O4)C)OC(=O)C
Mol Log P
1.8493
In Ch Ikey
CZIGIXZHIBZWBA-MGCWZZKMSA-N
Num Hdonors
0
Drug Likeness
0.42
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C
Canonical Smiles
CC1C2C(CC(=C)C3CC4C(C3C2OC1=O)(O4)C)OC(=O)C
Herb Alias Names
[(1S,2S,5S,6R,7S,10R)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetateC09587(1S,2S,5S,6R,7S,10R,12S,14R)-5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl acetic acid(1S,2S,5S,6R,7S,10R,12S,14R)-5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0,.0,]tetradecan-7-yl acetic acid(3aS,4R,4aR,8aR,9aS)-4-hydroxy-3,5-dimethylene-8a-vinyl-3a,4,4a,8,9,9a-hexahydrofuro(3,2-g)isochromene-2,6-dione(3aS,4R,4aR,8aR,9aS)-4-hydroxy-3,5-dimethylene-8a-vinyl-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione35144-10-6CHEBI:9999Q27108551
Molecular Weight
306.150
Molecular Weight
306.4 g/mol
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.420