ITCMDBv1
IngredientID 35788

Trilobine

C35H34N2O5

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35788
Core Entity Id
42967
Source Entity Count
1
Preferred Name
Trilobine
Name En
Pubchem Id
169007
Smiles Canonical
CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
Molecular Formula
C35H34N2O5
Molecular Weight
562.6660
Inchikey
XZAXGQMTBGFTFE-SVBPBHIXSA-N
Inchi
InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1
Isomeric Smiles
CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
Cas Id
6138-73-4
Ob Score
15.7120
Mol Logp
6.9087
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.2510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Trilobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trilobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trilobine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trilobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trilobine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-N-methyltelobine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-N-methyltelobine
Role
alias
Source
HERB_v2
Preferred
No
Name
(4AS,16AS)-3,4,4A,5,16A,17,18,19-OCTAHYDRO-9,21-DIMETHOXY-4-METHYL-2H-12,26-EPOXY-1,24:22,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2':3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(4AS,16AS)-3,4,4A,5,16A,17,18,19-OCTAHYDRO-9,21-DIMETHOXY-4-METHYL-2H-12,26-EPOXY-1,24:22,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2':3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
Role
alias
Source
HERB_v2
Preferred
No
Name
6138-73-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6138-73-4
Role
alias
Source
TCMBank
Preferred
No
Name
6138-73-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H8V6C2Q77
Role
alias
Source
HERB_v2
Preferred
No
Name
6H8V6C2Q77
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09669
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9723
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9723
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyacanthan, 6',7-epoxy-6,12'-dimethoxy-2'-methyl-, (1'alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyacanthan, 6',7-epoxy-6,12'-dimethoxy-2'-methyl-, (1'alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyacanthan, 6',7-epoxy-6,12'-dimethoxy-2'-methyl-, (1'alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRILOBINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRILOBINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6H8V6C2Q77
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6H8V6C2Q77
Role
alias
Source
itcmdb_public
Preferred
No
Name
trilobine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-N-methyltelobine(4AS,16AS)-3,4,4A,5,16A,17,18,19-OCTAHYDRO-9,21-DIMETHOXY-4-METHYL-2H-12,26-EPOXY-1,24:22,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2':3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene6138-73-46H8V6C2Q77C09669CHEBI:9723Oxyacanthan, 6',7-epoxy-6,12'-dimethoxy-2'-methyl-, (1'alpha)-TRILOBINE [MI]UNII-6H8V6C2Q77

Cross References

Trusted external identifiers retained for this final record.

Cas
6138-73-4
Herb
HBIN047115
Npass
NPC239584
Tcmid
21871
Tcmsp
MOL006981
Sym Map
SMIT08506SMIT18031
Tcm Id
24147362
Pub Chem
169007
Tcmbank
TCMBANKIN012791
Etcm Ingredient
Trilobine
Itcmdb Generated
ITX-INGREDIENT-98CB2FAB6AAB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1
Mol Wt
562.6660000000004
Cas Id
6138-73-4
Smiles
CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
Mol Log P
6.908700000000008
Version
v1,v2
In Ch Ikey
XZAXGQMTBGFTFE-SVBPBHIXSA-N
Ob Score
15.71215.7123085915.712309
Suppress
1
Num Hdonors
1
Drug Likeness
0.251
Num Hacceptors
7
Isomeric Smiles
CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
Molecule Weight
562.71
Canonical Smiles
CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
Herb Alias Names
6138-73-4(+)-N-methyltelobine6H8V6C2Q77TRILOBINE [MI]UNII-6H8V6C2Q77CHEBI:9723(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaeneOxyacanthan, 6',7-epoxy-6,12'-dimethoxy-2'-methyl-, (1'alpha)-(4AS,16AS)-3,4,4A,5,16A,17,18,19-OCTAHYDRO-9,21-DIMETHOXY-4-METHYL-2H-12,26-EPOXY-1,24:22,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2':3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE
Molecular Weight
562.250
Molecular Weight
562.65
Molecular Formula
C35H34N2O5
Molecular Formula
C35H34N2O5
Molecular Formula
C35H34N2O5
Num Rotatable Bonds
2
Link Ingredient Id
8506.0
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.251