ITCMDBv1
IngredientID 18179

Ephedradine b

C29H38N4O5

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18179
Core Entity Id
23382
Source Entity Count
1
Preferred Name
Ephedradine b
Name En
Pubchem Id
156055
Smiles Canonical
COC1=C(C=CC(=C1)C2C3C4=C(O2)C=CC(=C4)C5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O
Molecular Formula
C29H38N4O5
Molecular Weight
522.6460
Inchikey
OZQWWKNRYQISEO-ZGOJTZKKSA-N
Inchi
InChI=1S/C29H38N4O5/c1-37-25-17-20(6-8-23(25)34)28-27-21-16-19(7-9-24(21)38-28)22-18-26(35)32-13-5-15-33(29(27)36)14-3-2-10-30-11-4-12-31-22/h6-9,16-17,22,27-28,30-31,34H,2-5,10-15,18H2,1H3,(H,32,35)/t22-,27+,28-/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@H]2[C@H]3C4=C(O2)C=CC(=C4)[C@@H]5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O
Cas Id
71327-57-6
Ob Score
Mol Logp
2.7609
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.4800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ephedradine B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ephedradine B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ephedradine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ephedradine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ephedradine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ephedradine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo(9.8.6.212,15.014,18)heptacosa-12,14,26-triene-19,24-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxy-3-methoxyphenyl)-, (3R-(3R*,3aR*,15S*))-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxy-3-methoxyphenyl)-, (3R-(3R*,3aR*,15S*))-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxy-3-methoxyphenyl)-, (3R-(3R*,3aR*,15S*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxy-3-methoxyphenyl)-, (3R-(3R*,3aR*,15S*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
71327-57-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
71327-57-6
Role
alias
Source
TCMBank
Preferred
No
Name
71327-57-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
71327-57-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4FH6
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L4FH6
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID60144010
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60144010
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80221519
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80221519
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80221519
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80221519
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ephedradine B
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ephedradine B
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo(9.8.6.212,15.014,18)heptacosa-12,14,26-triene-19,24-dione(11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxy-3-methoxyphenyl)-, (3R-(3R*,3aR*,15S*))-71327-57-6AC1L4FH6DTXCID60144010DTXSID80221519

Cross References

Trusted external identifiers retained for this final record.

Cas
71327-57-6
Herb
HBIN025229
Npass
NPC309501
Tcmid
6812
Sym Map
SMIT01396
Tcm Id
246224615
Pub Chem
156055
Tcmbank
TCMBANKIN045099
Etcm Ingredient
Ephedradine B
Itcmdb Generated
ITX-INGREDIENT-FE4FEC1735A4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H38N4O5/c1-37-25-17-20(6-8-23(25)34)28-27-21-16-19(7-9-24(21)38-28)22-18-26(35)32-13-5-15-33(29(27)36)14-3-2-10-30-11-4-12-31-22/h6-9,16-17,22,27-28,30-31,34H,2-5,10-15,18H2,1H3,(H,32,35)/t22-,27+,28-/m0/s1
Mol Wt
522.6460000000005
Cas Id
71327-57-6
Smiles
COC1=C(C=CC(=C1)C2C3C4=C(O2)C=CC(=C4)C5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O
Mol Log P
2.760900000000001
Version
v1,v2
In Ch Ikey
OZQWWKNRYQISEO-ZGOJTZKKSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/06813.mol2
Reference
661
Num Hdonors
4
Drug Likeness
0.48
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=CC(=C1)[C@H]2[C@H]3C4=C(O2)C=CC(=C4)[C@@H]5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O
Molecule Weight
522.643
Canonical Smiles
COC1=C(C=CC(=C1)C2C3C4=C(O2)C=CC(=C4)C5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O
Herb Alias Names
71327-57-6DTXSID802215194H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxy-3-methoxyphenyl)-, (3R-(3R*,3aR*,15S*))-(11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo(9.8.6.212,15.014,18)heptacosa-12,14,26-triene-19,24-dione(11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dioneDTXCID60144010
Molecular Weight
522.280
Molecular Weight
522.64
Molecule Formula
C29H38N4O5
Molecular Formula
C29H38N4O5
Molecular Formula
C29H38N4O5
Molecular Formula
C29H38N4O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.823
Quantitative Estimate Of Drug Likeness（Qed）
0.480