ITCMDBv1
IngredientID 27105

Napelline

C22H33NO3

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Relationship Network

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

Scalar fields from the final ingredient record.

Ingredient Id
27105
Core Entity Id
33314
Source Entity Count
1
Preferred Name
Napelline
Name En
Pubchem Id
118701206
Smiles Canonical
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C
Molecular Formula
C22H33NO3
Molecular Weight
359.5100
Inchikey
AZAZKLKDEOMJBJ-BOPAMEKVSA-N
Inchi
InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C
Cas Id
5008-52-6
Ob Score
34.4840
Mol Logp
1.7918
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Napelline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Napelline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Napelline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Napelline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
napelline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5008-52-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5008-52-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000901
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000901
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_000819
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_000819
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7469
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7469
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:91754
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:91754
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1487558
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1487558
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2097I21
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2097I21
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick3_000690
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000690
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol5008-52-6BPBio1_000901BSPBio_000819CHEBI:7469CHEBI:91754CHEMBL1487558HMS2097I21Prestwick3_000690

Cross References

Trusted external identifiers retained for this final record.

Cas
5008-52-6
Herb
HBIN036303
Npass
NPC16710
Tcmid
15242
Tcmsp
MOL004759
Sym Map
SMIT06618
Pub Chem
118701206163945501774928231335614417496325720671397098104034
Tcmbank
TCMBANKIN034282
Etcm Ingredient
Napelline
Itcmdb Generated
ITX-INGREDIENT-AE41E4D423D2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1
Mol Wt
359.5100000000001
Cas Id
5008-52-6
Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C
Mol Log P
1.7918
Version
v1,v2
In Ch Ikey
AZAZKLKDEOMJBJ-BOPAMEKVSA-N
Ob Score
34.48434.4841876734.484188
Suppress
0
Num Hdonors
3
Drug Likeness
0.625
Num Hacceptors
4
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C
Molecule Weight
359.56
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C
Herb Alias Names
(1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol5008-52-6Prestwick3_000690BSPBio_000819BPBio1_000901HMS2097I21CHEBI:7469CHEMBL1487558CHEBI:91754
Molecular Weight
359.250
Molecular Weight
359.5
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.625