ITCMDBv1
IngredientID 32043

Rosthorin a

C20H28O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32043
Core Entity Id
38806
Source Entity Count
1
Preferred Name
Rosthorin a
Name En
Pubchem Id
44445757
Smiles Canonical
CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)C
Molecular Formula
C20H28O6
Molecular Weight
364.4380
Inchikey
AOUAZUQTHDBROH-BAFGBBEMSA-N
Inchi
InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20-/m0/s1
Isomeric Smiles
CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C
Cas Id
Ob Score
28.6589
Mol Logp
0.3756
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.4630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rosthorin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rosthorin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rosthorin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosthorin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
旱生香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN SHENG XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dry-living Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,3S,5S,8R,9R,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,3S,5S,8R,9R,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL399104
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL399104
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

旱生香茶菜HAN SHENG XIANG CHA CAIDry-living Rabdosia(1R,2S,3S,5S,8R,9R,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one(1R,2S,3S,5S,8R,9R,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-oneCHEMBL399104

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042457
Tcmid
18916
Tcmsp
MOL008144
Sym Map
SMIT09469
Pub Chem
44445757
Tcmbank
TCMBANKIN048264
Itcmdb Generated
ITX-INGREDIENT-CB67038F01AF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20-/m0/s1
Mol Wt
364.4380000000001
Mol Log P
0.3756
Version
v1,v2
In Ch Ikey
AOUAZUQTHDBROH-BAFGBBEMSA-N
Ob Score
28.6589318728.659
Suppress
0
Tcm Name
旱生香茶菜
Tcm Name2
HAN SHENG XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/18931.mol2
Reference
4067, 5182
Num Hdonors
4
Tcm Name En
Dry-living Rabdosia
Drug Likeness
0.463
Num Hacceptors
6
Isomeric Smiles
CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C
Molecule Weight
364.48
Canonical Smiles
CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)C
Herb Alias Names
(1R,2S,3S,5S,8R,9R,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one(1R,2S,3S,5S,8R,9R,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-oneCHEMBL399104
Molecular Formula
C20H28O6
Num Rotatable Bonds
0