ITCMDBv1
IngredientID 23352

Juncenolide a

C28H39ClO10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23352
Core Entity Id
29140
Source Entity Count
1
Preferred Name
Juncenolide a
Name En
Pubchem Id
44584125
Smiles Canonical
CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C(C)C)(C(CCC34CO4)OC(=O)C)C)OC(=O)C)O
Molecular Formula
C28H39ClO10
Molecular Weight
571.0630
Inchikey
QOXJMKFHEPATMO-MGBCRWKJSA-N
Inchi
InChI=1S/C28H39ClO10/c1-13(2)24(32)38-18-9-8-14(3)20(29)22-28(34,15(4)25(33)39-22)23(37-17(6)31)21-26(18,7)19(36-16(5)30)10-11-27(21)12-35-27/h13,15,18-23,34H,3,8-12H2,1-2,4-7H3/t15-,18-,19-,20-,21+,22-,23-,26-,27+,28-/m0/s1
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C(C)C)([C@H](CC[C@@]34CO4)OC(=O)C)C)OC(=O)C)O
Cas Id
Ob Score
Mol Logp
2.8529
Num H Donors
1
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.1760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Juncenolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncenolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juncenolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
juncenolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2S,3R,4R,7R,8S,12S,13R,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro(6-oxatricyclo(11.4.0.03,7)heptadecane-17,2'-oxirane)-12-yl) 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1's,2R,2's,3'r,4'r,7'r,8's,12's,13'r,14's)-2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro(oxirane-2,17'-tricyclo(11.4.0.0,)heptadecane)-12'-yl 2-methylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1's,2R,2's,3'r,4'r,7'r,8's,12's,13'r,14's)-2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro(oxirane-2,17'-tricyclo(11.4.0.0,)heptadecane)-12'-yl 2-methylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,6S,7R,10R,11R,12S,13S,14R,17S)-1,10-Dimethyl-5-methylene-6-chloro-9-oxo-14,14-(epoxymethano)-8-oxatricyclo(11.4.0.07,11)heptadecane-2,11,12,17-tetrol 2-isobutyric acid 12,17-diacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,6S,7R,10R,11R,12S,13S,14R,17S)-1,10-Dimethyl-5-methylene-6-chloro-9-oxo-14,14-(epoxymethano)-8-oxatricyclo(11.4.0.07,11)heptadecane-2,11,12,17-tetrol 2-isobutyric acid 12,17-diacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
394248-11-4
Role
alias
Source
HERB_v2
Preferred
No
Name
394248-11-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517799
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517799
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4R,7R,8S,12S,13R,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1S,2S,3R,4R,7R,8S,12S,13R,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro(6-oxatricyclo(11.4.0.03,7)heptadecane-17,2'-oxirane)-12-yl) 2-methylpropanoate(1's,2R,2's,3'r,4'r,7'r,8's,12's,13'r,14's)-2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro(oxirane-2,17'-tricyclo(11.4.0.0,)heptadecane)-12'-yl 2-methylpropanoic acid(1R,2S,6S,7R,10R,11R,12S,13S,14R,17S)-1,10-Dimethyl-5-methylene-6-chloro-9-oxo-14,14-(epoxymethano)-8-oxatricyclo(11.4.0.07,11)heptadecane-2,11,12,17-tetrol 2-isobutyric acid 12,17-diacetic acid394248-11-4CHEMBL517799[(1S,2S,3R,4R,7R,8S,12S,13R,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] 2-methylpropanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031639
Npass
NPC128210
Tcmid
11946
Pub Chem
44584125
Tcmbank
TCMBANKIN043941
Etcm Ingredient
Juncenolide A
Itcmdb Generated
ITX-INGREDIENT-8BF225D1DB67

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H39ClO10/c1-13(2)24(32)38-18-9-8-14(3)20(29)22-28(34,15(4)25(33)39-22)23(37-17(6)31)21-26(18,7)19(36-16(5)30)10-11-27(21)12-35-27/h13,15,18-23,34H,3,8-12H2,1-2,4-7H3/t15-,18-,19-,20-,21+,22-,23-,26-,27+,28-/m0/s1
Mol Wt
571.0630000000004
Smiles
CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C(C)C)(C(CCC34CO4)OC(=O)C)C)OC(=O)C)O
Mol Log P
2.852900000000001
In Ch Ikey
QOXJMKFHEPATMO-MGBCRWKJSA-N
Mol2 Path
/TCM_database/2007_3d_all/11949.mol2
Reference
4601
Num Hdonors
1
Drug Likeness
0.176
Num Hacceptors
10
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C(C)C)([C@H](CC[C@@]34CO4)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C(C)C)(C(CCC34CO4)OC(=O)C)C)OC(=O)C)O
Herb Alias Names
((1S,2S,3R,4R,7R,8S,12S,13R,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro(6-oxatricyclo(11.4.0.03,7)heptadecane-17,2'-oxirane)-12-yl) 2-methylpropanoate(1's,2R,2's,3'r,4'r,7'r,8's,12's,13'r,14's)-2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro(oxirane-2,17'-tricyclo(11.4.0.0,)heptadecane)-12'-yl 2-methylpropanoic acid(1's,2R,2's,3'r,4'r,7'r,8's,12's,13'r,14's)-2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-12'-yl 2-methylpropanoic acid(1R,2S,6S,7R,10R,11R,12S,13S,14R,17S)-1,10-Dimethyl-5-methylene-6-chloro-9-oxo-14,14-(epoxymethano)-8-oxatricyclo(11.4.0.07,11)heptadecane-2,11,12,17-tetrol 2-isobutyric acid 12,17-diacetic acid(1R,2S,6S,7R,10R,11R,12S,13S,14R,17S)-1,10-Dimethyl-5-methylene-6-chloro-9-oxo-14,14-(epoxymethano)-8-oxatricyclo[11.4.0.07,11]heptadecane-2,11,12,17-tetrol 2-isobutyric acid 12,17-diacetic acid[(1S,2S,3R,4R,7R,8S,12S,13R,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] 2-methylpropanoateCHEMBL517799394248-11-4
Molecular Weight
570.220
Molecular Weight
571.1 g/mol
Molecular Formula
C28H39ClO10
Molecular Formula
C28H39ClO10
Molecular Formula
C28H39ClO10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.638
Quantitative Estimate Of Drug Likeness（Qed）
0.176