ITCMDBv1
IngredientID 23281

Jolkinolide b

C20H26O4

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Ingredient: 1Reference: 2Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23281
Core Entity Id
29061
Source Entity Count
1
Preferred Name
Jolkinolide b
Name En
Pubchem Id
161954
Smiles Canonical
CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C
Molecular Formula
C20H26O4
Molecular Weight
330.4240
Inchikey
SOVOCMGDFRGRKF-MCDHERAVSA-N
Inchi
InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1
Isomeric Smiles
CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C
Cas Id
37905-08-1
Ob Score
72.7390
Mol Logp
3.3486
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.5050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Jolkinolide B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Jolkinolide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jolkinolide B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jolkinolide B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jolkinolide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jolkinolide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo(9.8.0.01,3.04,8.08,10.012,17)nonadec-4-en-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobis(oxireno)[2',3':1,10a
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobis(oxireno)[2',3':1,10a
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'',3'':3,4]phenanthro[3,2-b]furan-9(7aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'',3'':3,4]phenanthro[3,2-b]furan-9(7aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
37905-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
37905-08-1
Role
alias
Source
TCMBank
Preferred
No
Name
37905-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisoxireno(1,10a:3,4)phenanthro(3,2-b)furan-9(7aH)-one, 1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, (4aR-(4aalpha,6aS*,7abeta,10aR*,11abeta,11balpha,11cbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisoxireno(1,10a:3,4)phenanthro(3,2-b)furan-9(7aH)-one, 1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, (4aR-(4aalpha,6aS*,7abeta,10aR*,11abeta,11balpha,11cbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisoxireno(1,10a:3,4)phenanthro(3,2-b)furan-9(7aH)-one, 1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, (4aR-(4aalpha,6aS*,7abeta,10aR*,11abeta,11balpha,11cbeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69827
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL404387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL404387
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70958923
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70958923
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0732
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0732
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_035896
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo(9.8.0.01,3.04,8.08,10.012,17)nonadec-4-en-6-one(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobis(oxireno)[2',3':1,10a2'',3'':3,4]phenanthro[3,2-b]furan-9(7aH)-one37905-08-1Bisoxireno(1,10a:3,4)phenanthro(3,2-b)furan-9(7aH)-one, 1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, (4aR-(4aalpha,6aS*,7abeta,10aR*,11abeta,11balpha,11cbeta))-CHEBI:69827CHEMBL404387DTXSID70958923HY-N0732NCI60_035896

Cross References

Trusted external identifiers retained for this final record.

Cas
37905-08-1
Herb
HBIN031562
Npass
NPC165608
Tcmsp
MOL010166
Sym Map
SMIT11236
Pub Chem
161954
Tcmbank
TCMBANKIN014169
Etcm Ingredient
Jolkinolide B
Itcmdb Generated
ITX-INGREDIENT-9A36CFA30071

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1
Mol Wt
330.4240000000001
Cas Id
37905-08-1
Smiles
CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C
Mol Log P
3.348600000000002
Version
v1,v2
In Ch Ikey
SOVOCMGDFRGRKF-MCDHERAVSA-N
Ob Score
72.73972.7394478372.739448
Suppress
0
Num Hdonors
0
Drug Likeness
0.505
Num Hacceptors
4
Isomeric Smiles
CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C
Molecule Weight
330.46
Canonical Smiles
CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C
Herb Alias Names
37905-08-1(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-oneCHEBI:69827Bisoxireno(1,10a:3,4)phenanthro(3,2-b)furan-9(7aH)-one, 1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, (4aR-(4aalpha,6aS*,7abeta,10aR*,11abeta,11balpha,11cbeta))-(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo(9.8.0.01,3.04,8.08,10.012,17)nonadec-4-en-6-oneCHEMBL404387DTXSID70958923(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobis(oxireno)[2',3':1,10a2'',3'':3,4]phenanthro[3,2-b]furan-9(7aH)-oneHY-N0732
Molecular Weight
330.180
Molecular Weight
330.42
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.313
Quantitative Estimate Of Drug Likeness（Qed）
0.505