ITCMDBv1
IngredientID 36742

Daturilin

C28H36O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 8Ingredient: 1Reference: 1Target: 4Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36742
Core Entity Id
44035
Source Entity Count
1
Preferred Name
Daturilin
Name En
Pubchem Id
10873797
Smiles Canonical
C1([H])=C([H])C(=O)[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]4([H])C([H])([H])O[C@](C([H])([H])[H])(C(=C([H])[H])C(=O)O5) C([H])([H])[C@@]45[H])C([H])([H])C6([H])[H])[C@@]36[H])C1([H])[H]
Molecular Formula
C28H36O4
Molecular Weight
436.5920
Inchikey
QUGZOXCXHGEACS-BDQUCQQCSA-N
Inchi
InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27-,28-/m0/s1
Isomeric Smiles
C[C@]12CCC3C(C1CC[C@@H]2C4COC5(CC4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C=CC6)C
Cas Id
111950-78-8
Ob Score
50.3650
Mol Logp
5.1873
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.3230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Withametelin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Daturilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Daturilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daturilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daturilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daturilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Withametelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Withametelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Withametelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Withametelin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Withametelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
曼陀罗叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN TUO LUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Datura Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2333167
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2333167
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC631452
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC631452
Role
alias
Source
itcmdb_public
Preferred
No
Name
Withametelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Withametelin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Withametelin曼陀罗叶MAN TUO LUO YEHindu Datura LeafCHEMBL2333167NSC631452

Cross References

Trusted external identifiers retained for this final record.

Cas
111950-78-8
Herb
HBIN022756HBIN048302
Npass
NPC111658NPC470954
Tcmid
322294672
Tcmsp
MOL008397MOL011539
Sym Map
SMIT09697SMIT12420SMIT14900
Tcm Id
24277
Pub Chem
1087379736474649478471718229
Tcmbank
TCMBANKIN017554TCMBANKIN052683
Etcm Ingredient
DaturilinWithametelin
Itcmdb Generated
ITX-INGREDIENT-43E6C0580570ITX-INGREDIENT-7AED1CDE01F5ITX-INGREDIENT-AF9EC79075B4ITX-INGREDIENT-AFFB30F91DF1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27-,28-/m0/s1InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18?,19?,20?,21-,22?,23?,26+,27?,28+/m1/s1
Mol Wt
436.5920000000003
Cas Id
111950-78-8
Smiles
C1([H])=C([H])C(=O)[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]4([H])C([H])([H])O[C@](C([H])([H])[H])(C(=C([H])[H])C(=O)O5) C([H])([H])[C@@]45[H])C([H])([H])C6([H])[H])[C@@]36[H])C1([H])[H]C1([H])=C([H])C([H])([H])C(=C([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]4([H])C([H])([H])O[C@]([H])(C([H])([H])[C@]45[H])C(=C([H])[H])C(=O)O5)C([H])([H])C6([H]) [H])[C@]26[H])[C@]3(C([H])([H])[H])C1=O
Mol Log P
5.187300000000006
Version
v1,v2
In Ch Ikey
QUGZOXCXHGEACS-BDQUCQQCSA-NQUGZOXCXHGEACS-FIPVAASQSA-N
Ob Score
50.36550.3651347283.58583.58531818
Suppress
01
Tcm Name
曼陀罗叶
Tcm Name2
MAN TUO LUO YE
Mol2 Path
/TCM_database/2003_3d_all/1925.mol2/TCM_database/2003_3d_all/8972.mol2
Reference
22, 660, 1521
Num Hdonors
0
Tcm Name En
Hindu Datura Leaf Hindu Datura Leaf
Drug Likeness
0.323
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC3C(C1CC[C@@H]2C4COC5(CC4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C=CC6)CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@]5(C[C@H]4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C=CC6)C
Molecule Weight
436.64
Canonical Smiles
CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CC=C6C3(C(=O)C=CC6)C
Herb Alias Names
WithametelinCHEMBL2333167
Molecular Weight
408.230436.260
Molecule Formula
C28H36O4
Molecular Formula
C26H32O4C28H36O4
Molecular Formula
C26H32O4C28H36O4
Molecular Formula
C28H36O4
Num Rotatable Bonds
1
Link Ingredient Id
9697.0
Fda Maximum Daily Dose (Fdamdd)
0.9040.905
Quantitative Estimate Of Drug Likeness（Qed）
0.4190.476