ITCMDBv1
IngredientID 34066

Stock1n-06254

C37H40N2O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34066
Core Entity Id
41061
Source Entity Count
1
Preferred Name
Stock1n-06254
Name En
Pubchem Id
16395648
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Molecular Formula
C37H40N2O6
Molecular Weight
608.7350
Inchikey
CASHVZNATRNXDE-IHLOFXLRSA-N
Inchi
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30+/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Cas Id
7682-65-7
Ob Score
9.1398
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
STOCK1N-06254
Role
preferred
Source
TCMBank
Preferred
Yes
Name
STOCK1N-06254
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stock1N-06254
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stock1n-06254
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stock1n-06254
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo(23.6.2.214,17.119,23.03,8.07,12.029,33)hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2~14,17~.1~19,23~.0~3,8~.0~7,12~.0~29,33~]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodecaen-4-ol (non-p
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2~14,17~.1~19,23~.0~3,8~.0~7,12~.0~29,33~]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodecaen-4-ol (non-p
Role
alias
Source
itcmdb_public
Preferred
No
Name
19879-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
19879-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030489299
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030489299
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401346596
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401346596
Role
alias
Source
HERB_v2
Preferred
No
Name
Lauberine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lauberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL564642
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL564642
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo(23.6.2.214,17.119,23.03,8.07,12.029,33)hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2~14,17~.1~19,23~.0~3,8~.0~7,12~.0~29,33~]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodecaen-4-ol (non-p19879-48-2AKOS030489299DTXSID401346596LauberineSTL564642

Cross References

Trusted external identifiers retained for this final record.

Cas
7682-65-7
Herb
HBIN044959
Tcmsp
MOL008827
Sym Map
SMIT10049
Pub Chem
16395648
Tcmbank
TCMBANKIN019061
Etcm Ingredient
STOCK1N-06254
Itcmdb Generated
ITX-INGREDIENT-1CE106626B88

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30+/m1/s1
Mol Wt
608.7350000000004
Cas Id
7682-65-7
Mol Log P
6.859400000000011
Version
v1,v2
In Ch Ikey
CASHVZNATRNXDE-IHLOFXLRSA-N
Ob Score
9.1397649.1397643829.14
Suppress
0
Num Hdonors
1
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Molecule Weight
608.79
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Herb Alias Names
Lauberine19879-48-2(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo(23.6.2.214,17.119,23.03,8.07,12.029,33)hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-olDTXSID401346596STL564642AKOS030489299(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2~14,17~.1~19,23~.0~3,8~.0~7,12~.0~29,33~]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodecaen-4-ol (non-p
Molecular Weight
608.290
Molecular Weight
608.72
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.271