ITCMDBv1
IngredientID 15073

Condelphine

C25H39NO6

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15073
Core Entity Id
19919
Source Entity Count
1
Preferred Name
Condelphine
Name En
Pubchem Id
134688067
Smiles Canonical
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)COC
Molecular Formula
C25H39NO6
Molecular Weight
449.5880
Inchikey
ZEBMMHUDQRRILP-WZSMAATHSA-N
Inchi
InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC
Cas Id
Ob Score
Mol Logp
1.4479
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.6140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Condelphine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Condelphine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Condelphine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
condelphine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7633-69-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7633-69-4
Role
alias
Source
HERB_v2
Preferred
No
Name
BPBio1_001240
Role
alias
Source
HERB_v2
Preferred
No
Name
BPBio1_001240
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_001126
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_001126
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3852
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3852
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50997693
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50997693
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_001083
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_001083
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL970665
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL970665
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

7633-69-4BPBio1_001240BSPBio_001126CHEBI:3852DTXSID50997693Prestwick3_001083SCHEMBL970665[(1S,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021332
Tcmid
3963
Pub Chem
134688067441720
Tcmbank
TCMBANKIN027566
Etcm Ingredient
Condelphine
Itcmdb Generated
ITX-INGREDIENT-91F38E239884

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1
Mol Wt
449.5880000000002
Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)COC
Mol Log P
1.4479
In Ch Ikey
ZEBMMHUDQRRILP-WZSMAATHSA-N
Num Hdonors
2
Drug Likeness
0.614
Num Hacceptors
7
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)COC
Herb Alias Names
7633-69-4[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate[(1S,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetatePrestwick3_001083BSPBio_001126BPBio1_001240SCHEMBL970665CHEBI:3852DTXSID50997693
Molecular Weight
449.280
Molecular Weight
449.6 g/mol
Molecular Formula
C25H39NO6
Molecular Formula
C25H39NO6
Molecular Formula
C25H39NO6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.614