ITCMDBv1
IngredientID 23359

Juncin p

C28H35ClO13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23359
Core Entity Id
29148
Source Entity Count
1
Preferred Name
Juncin p
Name En
Pubchem Id
21593935
Smiles Canonical
CC1C(=O)OC2C13C(C4C(C(CC(C45CO5)OC(=O)C)OC(=O)C)(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C
Molecular Formula
C28H35ClO13
Molecular Weight
615.0280
Inchikey
PCTFQDOJTVVEJX-KFJQSVJXSA-N
Inchi
InChI=1S/C28H35ClO13/c1-11-20(29)22-28(12(2)24(34)41-22)23(40-16(6)33)21-25(7,19(39-15(5)32)9-27(11,35)42-28)17(37-13(3)30)8-18(38-14(4)31)26(21)10-36-26/h12,17-23,35H,1,8-10H2,2-7H3/t12-,17-,18+,19-,20-,21+,22-,23-,25+,26+,27-,28-/m0/s1
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@@H]4[C@]([C@H](C[C@H]([C@]45CO5)OC(=O)C)OC(=O)C)([C@H](C[C@](O3)(C(=C)[C@@H]2Cl)O)OC(=O)C)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
1.0948
Num H Donors
1
Num H Acceptors
13
Num Rotatable Bonds
4
Drug Likeness
0.1570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Juncin P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncin p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juncin p
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
juncin p
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1'r,2R,2's,3's,5'r,7's,8'r,9's,11'r,13's,14'r,17'r)-5',7',9'-Tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro(oxirane-2,4'-tetracyclo(9.6.1.0,.0,)octadecane)-2'-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1'r,2R,2's,3's,5'r,7's,8'r,9's,11'r,13's,14'r,17'r)-5',7',9'-Tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0,.0,]octadecane]-2'-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
799804-60-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
799804-60-7
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,3S,4R,5R,7S,8R,9S,11S,13S,14R,17R)-2,5,9-Triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,3S,4R,5R,7S,8R,9S,11S,13S,14R,17R)-2,5,9-Triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1'r,2R,2's,3's,5'r,7's,8'r,9's,11'r,13's,14'r,17'r)-5',7',9'-Tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro(oxirane-2,4'-tetracyclo(9.6.1.0,.0,)octadecane)-2'-yl acetic acid(1'r,2R,2's,3's,5'r,7's,8'r,9's,11'r,13's,14'r,17'r)-5',7',9'-Tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0,.0,]octadecane]-2'-yl acetic acid799804-60-7[(1R,2S,3S,4R,5R,7S,8R,9S,11S,13S,14R,17R)-2,5,9-Triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031646
Tcmid
11953
Pub Chem
21593935
Tcmbank
TCMBANKIN037053
Etcm Ingredient
Juncin P
Itcmdb Generated
ITX-INGREDIENT-B8614B5F6F62

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H35ClO13/c1-11-20(29)22-28(12(2)24(34)41-22)23(40-16(6)33)21-25(7,19(39-15(5)32)9-27(11,35)42-28)17(37-13(3)30)8-18(38-14(4)31)26(21)10-36-26/h12,17-23,35H,1,8-10H2,2-7H3/t12-,17-,18+,19-,20-,21+,22-,23-,25+,26+,27-,28-/m0/s1
Mol Wt
615.0280000000002
Smiles
CC1C(=O)OC2C13C(C4C(C(CC(C45CO5)OC(=O)C)OC(=O)C)(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C
Mol Log P
1.0948
In Ch Ikey
PCTFQDOJTVVEJX-KFJQSVJXSA-N
Mol2 Path
/TCM_database/2007_3d_all/11956.mol2
Reference
4781
Num Hdonors
1
Drug Likeness
0.157
Num Hacceptors
13
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@@H]4[C@]([C@H](C[C@H]([C@]45CO5)OC(=O)C)OC(=O)C)([C@H](C[C@](O3)(C(=C)[C@@H]2Cl)O)OC(=O)C)C)OC(=O)C
Canonical Smiles
CC1C(=O)OC2C13C(C4C(C(CC(C45CO5)OC(=O)C)OC(=O)C)(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C
Herb Alias Names
[(1R,2S,3S,4R,5R,7S,8R,9S,11S,13S,14R,17R)-2,5,9-Triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate((1R,2S,3S,4R,5R,7S,8R,9S,11S,13S,14R,17R)-2,5,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro(15,18-dioxatetracyclo(9.6.1.01,14.03,8)octadecane-4,2'-oxirane)-7-yl) acetate(1'r,2R,2's,3's,5'r,7's,8'r,9's,11'r,13's,14'r,17'r)-5',7',9'-Tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro(oxirane-2,4'-tetracyclo(9.6.1.0,.0,)octadecane)-2'-yl acetic acid(1'r,2R,2's,3's,5'r,7's,8'r,9's,11'r,13's,14'r,17'r)-5',7',9'-Tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0,.0,]octadecane]-2'-yl acetic acid799804-60-7
Molecular Weight
614.180
Molecular Weight
615 g/mol
Molecular Formula
C28H35ClO13
Molecular Formula
C28H35ClO13
Molecular Formula
C28H35ClO13
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.157