ITCMDBv1
IngredientID 35778

Trilobamine

C35H36N2O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35778
Core Entity Id
42956
Source Entity Count
1
Preferred Name
Trilobamine
Name En
Pubchem Id
261477
Smiles Canonical
C1([H])([H])c2c(c(Oc3c([H])c([C@@]([H])(C([H])([H])c(c([H])c4Oc(c([H])c([H])c5C6([H])[H])c([H])c5[H])c([H])c([H])c4O[H])N([H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c 2[H])[C@@]6([H])N(C([H])([H])[H])C1([H])[H]
Molecular Formula
C35H36N2O6
Molecular Weight
580.6810
Inchikey
AKGWXHYTRBFUAD-SXOMAYOGSA-N
Inchi
InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC
Cas Id
479-36-7
Ob Score
Mol Logp
6.2142
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.2580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Trilobamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trilobamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trilobamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trilobamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
木防己
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU FANG JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Snailseed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1I098GKO6U
Role
alias
Source
itcmdb_public
Preferred
No
Name
1I098GKO6U
Role
alias
Source
HERB_v2
Preferred
No
Name
479-36-7
Role
alias
Source
HERB_v2
Preferred
No
Name
479-36-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6'-dimethoxy-2-methyloxyacanthan-7,12'-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6'-dimethoxy-2-methyloxyacanthan-7,12'-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnoline (R,S)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnoline (R,S)
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnoline [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnoline [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Trilobamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Trilobamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1I098GKO6U
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1I098GKO6U
Role
alias
Source
HERB_v2
Preferred
No
Name
daphnoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trilobamine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

木防己MU FANG JIJapanese Snailseed1I098GKO6U479-36-76,6'-dimethoxy-2-methyloxyacanthan-7,12'-diolDaphnolineDaphnoline (R,S)Daphnoline [MI]TrilobaminUNII-1I098GKO6U

Cross References

Trusted external identifiers retained for this final record.

Cas
479-36-7
Herb
HBIN047105HBIN022693
Npass
NPC175890
Tcmid
21861
Tcm Id
363515924146
Pub Chem
261477
Tcmbank
TCMBANKIN057474TCMBANKIN061336
Etcm Ingredient
Trilobamine
Itcmdb Generated
ITX-INGREDIENT-812B79EF6C4EITX-INGREDIENT-C826E548BDA1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1
Mol Wt
580.6810000000005
Cas Id
479-36-7
Smiles
C1([H])([H])c2c(c(Oc3c([H])c([C@@]([H])(C([H])([H])c(c([H])c4Oc(c([H])c([H])c5C6([H])[H])c([H])c5[H])c([H])c([H])c4O[H])N([H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c 2[H])[C@@]6([H])N(C([H])([H])[H])C1([H])[H]
Mol Log P
6.21420000000001
In Ch Ikey
AKGWXHYTRBFUAD-SXOMAYOGSA-N
Tcm Name
木防己
Tcm Name2
MU FANG JI
Mol2 Path
/TCM_database/2003_3d_all/8593.mol2
Reference
6, 658, 660
Num Hdonors
3
Tcm Name En
Japanese Snailseed
Drug Likeness
0.258
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC
Herb Alias Names
DaphnolineTrilobaminDaphnoline [MI](+)-Daphnoline479-36-7UNII-1I098GKO6UDaphnoline (R,S)1I098GKO6U6,6'-dimethoxy-2-methyloxyacanthan-7,12'-diol
Molecular Weight
580.260
Molecular Weight
580.67
Molecular Formula
C35H36N2O6
Molecular Formula
C35H36N2O6
Molecular Formula
C35H36N2O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.968
Quantitative Estimate Of Drug Likeness（Qed）
0.258