ITCMDBv1
IngredientID 22571

Rabdosin c

C22H30O7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22571
Core Entity Id
28273
Source Entity Count
1
Preferred Name
Rabdosin c
Name En
Pubchem Id
158213
Smiles Canonical
O1[C@]([H])(C([H])([H])C(=O)[C@@]2(C([H])([H])[C@]([H])(C(=C([H])[H])C2=O)C([H])([H])[C@]3([H])O[H])[C@@]34[H])[C@]4(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])O[H])C(C([H])([H])[H])(C([H])( [H])[H])C1([H])[H]
Molecular Formula
C22H30O7
Molecular Weight
406.4750
Inchikey
OCELUFZNLBUKGF-UHFFFAOYSA-N
Inchi
InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3
Isomeric Smiles
CC(=O)OCC12C(CCC(C1CO)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O
Cas Id
Ob Score
Mol Logp
1.4022
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.4140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isodonoiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodonoiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodonoiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isodonoiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdosin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rabdosin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdosin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rabdosin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鲁山香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU SHAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MAO YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lushan Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,4R,8R,9R,10R,11S,13R)-11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo(11.2.1.0,.0,)hexadecan-9-yl)methyl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1R,4R,8R,9R,10R,11S,13R)-11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo(11.2.1.0,.0,)hexadecan-9-yl)methyl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
82460-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
82460-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701002692
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701002692
Role
alias
Source
HERB_v2
Preferred
No
Name
Enmein, 8-(acetyloxy)-8,10-deepoxy-13-deoxy-5-hydroxy-, (5-alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enmein, 8-(acetyloxy)-8,10-deepoxy-13-deoxy-5-hydroxy-, (5-alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isodonoiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isodonoiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Rabdophyllin G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rabdophyllin G
Role
alias
Source
HERB_v2
Preferred
No
Name
Rabdosin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rabdosin C
Role
alias
Source
HERB_v2
Preferred
No
Name
[11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isodononiol
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Isodonoiol毛叶香茶菜鲁山香茶菜LU SHAN XIANG CHA CAIMAO YE XIANG CHA CAIJapanese RabdosiaLushan Rabdosia*((1R,4R,8R,9R,10R,11S,13R)-11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo(11.2.1.0,.0,)hexadecan-9-yl)methyl acetic acid82460-75-1DTXSID701002692Enmein, 8-(acetyloxy)-8,10-deepoxy-13-deoxy-5-hydroxy-, (5-alpha)-Rabdophyllin G[11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetateIsodononiol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030687HBIN041869HBIN030688
Npass
NPC173438NPC219906
Tcmid
113911848534913
Tcm Id
1386
Pub Chem
158213
Tcmbank
TCMBANKIN041294TCMBANKIN057071TCMBANKIN059051
Etcm Ingredient
IsodonoiolRabdosin C
Itcmdb Generated
ITX-INGREDIENT-A0C9E9833D41ITX-INGREDIENT-AE9D778E2F6FITX-INGREDIENT-C0E2B7FC9B6DITX-INGREDIENT-DA0C7D6F0E3B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3
Mol Wt
406.4750000000003
Smiles
O1[C@]([H])(C([H])([H])C(=O)[C@@]2(C([H])([H])[C@]([H])(C(=C([H])[H])C2=O)C([H])([H])[C@]3([H])O[H])[C@@]34[H])[C@]4(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])O[H])C(C([H])([H])[H])(C([H])( [H])[H])C1([H])[H]
Mol Log P
1.4022
In Ch Ikey
OCELUFZNLBUKGF-UHFFFAOYSA-N
Tcm Name
毛叶香茶菜鲁山香茶菜
Tcm Name2
LU SHAN XIANG CHA CAIMAO YE XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/7248.mol2/TCM_database/2007_3d_all/11394.mol2
Reference
4067, 43535
Num Hdonors
2
Tcm Name En
Japanese Rabdosia Lushan Rabdosia*
Drug Likeness
0.414
Num Hacceptors
7
Isomeric Smiles
CC(=O)OCC12C(CCC(C1CO)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O
Canonical Smiles
CC(=O)OCC12C(CCC(C1CO)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O
Herb Alias Names
Rabdophyllin GRabdosin C82460-75-1[11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetateEnmein, 8-(acetyloxy)-8,10-deepoxy-13-deoxy-5-hydroxy-, (5-alpha)-((1R,4R,8R,9R,10R,11S,13R)-11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo(11.2.1.0,.0,)hexadecan-9-yl)methyl acetic acid(11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo(11.2.1.01,10.04,9)hexadecan-9-yl)methyl acetate[(1R,4R,8R,9R,10R,11S,13R)-11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.0,.0,]hexadecan-9-yl]methyl acetic acidDTXSID701002692
Molecular Weight
406.200
Molecular Weight
406.5 g/mol
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.2380.934
Quantitative Estimate Of Drug Likeness（Qed）
0.4050.414