ITCMDBv1
IngredientID 16723

Denudatine

C22H33NO2

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 8Ingredient: 1Links: 8
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16723
Core Entity Id
21758
Source Entity Count
1
Preferred Name
Denudatine
Name En
Pubchem Id
118701200
Smiles Canonical
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C
Molecular Formula
C22H33NO2
Molecular Weight
343.5110
Inchikey
OVXLNQAYPUEDSI-ZBNNHZLTSA-N
Inchi
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18?,19-,20+,21+,22+/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C
Cas Id
26166-37-0
Ob Score
16.5466
Mol Logp
2.8210
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.7200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Denudatine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Denudatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Denudatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
denudatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
denudatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,5R,9R,10S,11R,13R,14S,15S,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R,9R,10S,11R,13R,14S,15S,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
26166-37-0
Role
alias
Source
HERB_v2
Preferred
No
Name
26166-37-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34249
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34249
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040757685
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040757685
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52436
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52436
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100331
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100331
Role
alias
Source
HERB_v2
Preferred
No
Name
Bullatine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bullatine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bullatine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R,11R,14S,15R,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1354-84-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST40302
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7081821
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50159330
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,5R,9R,10S,11R,13R,14S,15S,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol26166-37-0AC-34249AKOS040757685DA-52436Q-100331Bullatine A(5R,11R,14S,15R,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol1354-84-31ST40302DTXCID7081821DTXSID50159330

Cross References

Trusted external identifiers retained for this final record.

Cas
26166-37-0
Herb
HBIN023342HBIN019012
Tcmid
51352737
Tcmsp
MOL002414MOL004761
Sym Map
SMIT00500
Tcm Id
5015219226073
Pub Chem
1187012001319546491381086651461584051615152472156444172944817859285454813811416471300866
Tcmbank
TCMBANKIN033787TCMBANKIN002654
Etcm Ingredient
denudatineBullatine A
Itcmdb Generated
ITX-INGREDIENT-4EF002E7BD38ITX-INGREDIENT-B63D41CBE2F7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18?,19-,20+,21+,22+/m1/s1
Mol Wt
343.5110000000001
Cas Id
26166-37-0
Smiles
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C
Mol Log P
2.821000000000002
Version
v1,v2
In Ch Ikey
OVXLNQAYPUEDSI-ZBNNHZLTSA-N
Ob Score
16.5466469316.54664716.547
Suppress
0
Num Hdonors
2
Drug Likeness
0.72
Num Hacceptors
3
Isomeric Smiles
CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C
Molecule Weight
343.56
Canonical Smiles
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C
Herb Alias Names
26166-37-0(1S,5R,9R,10S,11R,13R,14S,15S,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diolAKOS040757685AC-34249DA-52436Q-100331
Molecular Weight
343.250
Molecular Weight
343.5
Molecule Formula
C22H33NO2
Molecular Formula
C22H33NO2
Molecular Formula
C22H33NO2
Molecular Formula
C22H33NO2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.720