ITCMDBv1
IngredientID 21611

Homoaromoline

C37H40N2O6

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 11Ingredient: 1Target: 1Links: 12
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21611
Core Entity Id
27207
Source Entity Count
1
Preferred Name
Homoaromoline
Name En
Pubchem Id
99620
Smiles Canonical
C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c4c([C@@]([H])(C([H])([H])c5c([H])c(Oc6c([H])c([H])c(C7([H])[H])c([H])c6[H])c(OC([H])([H])[H])c([H])c5[H])N(C([H])([H])[H])C([H])([H])C4([H])[H])c([H])c3OC([H])([ H])[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]7([H])N1C([H])([H])[H]
Molecular Formula
C37H40N2O6
Molecular Weight
608.7350
Inchikey
YJRWQNIRFXVBRB-WDYNHAJCSA-N
Inchi
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/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=C7CCN6C)OC)O3)OC)O)OC
Cas Id
17132-74-0
Ob Score
44.5590
Mol Logp
6.8594
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Homoaromoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Homoaromoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Homoaromoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homoaromoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Homoaromoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homothalicrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Homothalicrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homothalicrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Homothalicrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
homoaromoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白药子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YAO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Homoaromoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Thalrugosamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Thalrugosamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
17132-74-0
Role
alias
Source
HERB_v2
Preferred
No
Name
17132-74-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6',12'-Trimethoxy-2,2'-dimethyloxyacanthan-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6',12'-Trimethoxy-2,2'-dimethyloxyacanthan-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509855
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509855
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoaromoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Homothalicrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Homothalicrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 251213
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-251213
Role
alias
Source
HERB_v2
Preferred
No
Name
homoaromoline
Role
alias
Source
TCMBank
Preferred
No
Name
homothalicrine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Homothalicrine白药子BAI YAO ZIOriental Stephania(+)-Homoaromoline(+)-Thalrugosamine(1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol17132-74-06,6',12'-Trimethoxy-2,2'-dimethyloxyacanthan-7-olCHEMBL509855NSC 251213NSC-251213

Cross References

Trusted external identifiers retained for this final record.

Cas
17132-74-0
Herb
HBIN029479HBIN029516
Npass
NPC51141NPC66535
Tcmid
311169596
Tcmsp
MOL006970
Sym Map
SMIT00670
Tcm Id
18284196731967419675196763700
Pub Chem
99620
Tcmbank
TCMBANKIN036400TCMBANKIN054539TCMBANKIN061338
Etcm Ingredient
HomoaromolineHomothalicrine
Itcmdb Generated
ITX-INGREDIENT-2D2B1EB678D1ITX-INGREDIENT-890D8BD78CF6ITX-INGREDIENT-8B15375A8434ITX-INGREDIENT-FCC32A53D027

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
Mol Wt
608.7350000000005
Cas Id
17132-74-0
Smiles
C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c4c([C@@]([H])(C([H])([H])c5c([H])c(Oc6c([H])c([H])c(C7([H])[H])c([H])c6[H])c(OC([H])([H])[H])c([H])c5[H])N(C([H])([H])[H])C([H])([H])C4([H])[H])c([H])c3OC([H])([ H])[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]7([H])N1C([H])([H])[H]CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OCc12c([H])c([H])c(Oc3c([H])c(C([H])([H])[C@]4([H])c(c([H])c(Oc(c(O[H])c(OC([H])([H])[H])c5[H])c(c5C([H])([H])C([H])([H])N6C([H])([H])[H])[C@]6([H])C1([H])[H])c(OC([H])([H])[H])c7[H])c7C([H])([H])C([H]) ([H])N4C([H])([H])[H])c([H])c([H])c3OC([H])([H])[H])c([H])c2[H]
Mol Log P
6.859400000000011
Version
v1,v2
In Ch Ikey
YJRWQNIRFXVBRB-WDYNHAJCSA-N
Ob Score
44.55944.55946844.5594683
Suppress
0
Tcm Name
烟锅草白药子
Tcm Name2
BAI YAO ZIYAN GUO CAO
Mol2 Path
/TCM_database/2003_3d_all/3889.mol2/TCM_database/2003_3d_all/3906.mol2
Reference
66, 658, 1311, 1521
Num Hdonors
1
Tcm Name En
East-Asia Low MeadowrueOriental Stephania
Drug Likeness
0.271
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=C7CCN6C)OC)O3)OC)O)OC
Molecule Weight
608.79
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
Herb Alias Names
(+)-Homoaromoline17132-74-0CHEMBL509855NSC-251213Homothalicrine(1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol(+)-Thalrugosamine6,6',12'-Trimethoxy-2,2'-dimethyloxyacanthan-7-olNSC 251213
Molecular Weight
608.290
Molecular Weight
608.72g/mol
Molecule Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.9580.992
Quantitative Estimate Of Drug Likeness（Qed）
0.271