ITCMDBv1
IngredientID 21359

Heteroclitin d

C27H30O8

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21359
Core Entity Id
26928
Source Entity Count
1
Preferred Name
Heteroclitin d
Name En
Pubchem Id
10367978
Smiles Canonical
CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
Molecular Formula
C27H30O8
Molecular Weight
482.5290
Inchikey
CGWKMZYZZCWGCK-YSKMNHBWSA-N
Inchi
InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
Cas Id
140369-76-2
Ob Score
7.5030
Mol Logp
4.2854
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.4640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Heteroclitin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Heteroclitin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heteroclitin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heteroclitin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
内南五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NEI NAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fengqing Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo(9.9.1.01,16.04,21.05,9)henicosa-4(21),5(9),10,16,18-pentaen-12-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
140369-76-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
140369-76-2
Role
alias
Source
HERB_v2
Preferred
No
Name
952287-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
952287-15-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040757693
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040757693
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228878
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228878
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL485478
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485478
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heteroclitin H
Role
alias
Source
itcmdb_public
Preferred
No
Name
HeteroclitinH
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,12R,13R,14R)-18,19-Dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
heteroclitin d
Role
alias
Source
TCMBank
Preferred
No
Name
Schiarisanrin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schiarisanrin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
阿里山五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A LI SHAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
697228-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890130
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67480
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89106
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11944
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

内南五味子NEI NAN WU WEI ZIFengqing Kadsura((1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo(9.9.1.01,16.04,21.05,9)henicosa-4(21),5(9),10,16,18-pentaen-12-yl) (Z)-2-methylbut-2-enoate140369-76-2952287-15-9AKOS040757693CHEBI:228878CHEMBL485478Heteroclitin HHeteroclitinH[(1S,12R,13R,14R)-18,19-Dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoateSchiarisanrin E阿里山五味子A LI SHAN WU WEI ZITaiwan Magnoliavine697228-90-3CS-0890130DA-67480G89106HY-N11944[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
140369-76-2
Herb
HBIN029212HBIN043319
Npass
NPC221405
Tcmid
946219450
Tcmsp
MOL009204
Sym Map
SMIT10368
Pub Chem
10367978127258945139600354167455284977011773319579101756584
Tcmbank
TCMBANKIN037373TCMBANKIN047385
Etcm Ingredient
heteroclitin DSchiarisanrin E
Itcmdb Generated
ITX-INGREDIENT-5052C5ECF0EFITX-INGREDIENT-5957846E1031

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1
Mol Wt
482.5290000000003
Cas Id
140369-76-2
Mol Log P
4.285400000000004
Version
v1,v2
In Ch Ikey
CGWKMZYZZCWGCK-YSKMNHBWSA-N
Ob Score
7.5037.5031567.503156413
Suppress
0
Tcm Name
内南五味子
Tcm Name2
NEI NAN WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/09463.mol2
Reference
2436, 4644
Num Hdonors
0
Tcm Name En
Fengqing Kadsura
Drug Likeness
0.464
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
Molecule Weight
482.57
Canonical Smiles
CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
Herb Alias Names
140369-76-2[(1S,12R,13R,14R)-18,19-Dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate952287-15-9HeteroclitinHHeteroclitin H((1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo(9.9.1.01,16.04,21.05,9)henicosa-4(21),5(9),10,16,18-pentaen-12-yl) (Z)-2-methylbut-2-enoateCHEMBL485478CHEBI:228878AKOS040757693
Molecular Weight
482.190
Molecular Weight
482.52
Molecular Formula
C27H30O8
Molecular Formula
C27H30O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.683
Quantitative Estimate Of Drug Likeness（Qed）
0.464