ITCMDBv1
IngredientID 35116

Thalfinine

C39H42N2O8

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35116
Core Entity Id
42218
Source Entity Count
1
Preferred Name
Thalfinine
Name En
Pubchem Id
181110
Smiles Canonical
CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC
Molecular Formula
C39H42N2O8
Molecular Weight
666.7710
Inchikey
YPVVVGJEVFEYOG-VMPREFPWSA-N
Inchi
InChI=1S/C39H42N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,28-29H,13-18,21H2,1-6H3/t28-,29-/m0/s1
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC
Cas Id
Ob Score
Mol Logp
6.8911
Num H Donors
0
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.2300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Thalfinine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Thalfinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalfinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalfinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalphinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalphinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalphinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalphinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
thalfinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibetan Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo(31.2.2.13,7.127,31.09,13.016,21.020,25.014,39)nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo(31.2.2.13,7.127,31.09,13.016,21.020,25.014,39)nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
27764-06-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
27764-06-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40104596
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40104596
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70182105
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70182105
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalfinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalfinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalphinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalphinine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Thalphinine香唐松草XIANG TANG SONG CAOTibetan Meadowrue(3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo(31.2.2.13,7.127,31.09,13.016,21.020,25.014,39)nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaene27764-06-3DTXCID40104596DTXSID70182105

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046160HBIN046226
Npass
NPC220268NPC33740
Tcmid
2121932053
Sym Map
SMIT17927
Tcm Id
2073124015525
Pub Chem
181110
Tcmbank
TCMBANKIN034634TCMBANKIN057395TCMBANKIN061319
Etcm Ingredient
Thalphinine
Itcmdb Generated
ITX-INGREDIENT-455141D7A59AITX-INGREDIENT-611D0CC76265ITX-INGREDIENT-70DFED4E40DC

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C39H42N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,28-29H,13-18,21H2,1-6H3/t28-,29-/m0/s1
Mol Wt
666.7710000000003
Smiles
CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OCc12c(OC([H])([H])O1)c3c([C@@]([H])(C([H])([H])c(c([H])c([H])c4Oc(c(OC([H])([H])[H])c([H])c5[H])c([H])c5C([H])([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])C6([H])[H])c(c([H])c(OC([H])([H])[H])c7OC([H])( [H])[H])c6c7O3)c([H])c4[H])N(C([H])([H])[H])C([H])([H])C8([H])[H])c8c2OC([H])([H])[H]c12c(OC([H])([H])O1)c3c([C@@]([H])(C([H])([H])c(c([H])c([H])c4[H])c([H])c4Oc(c(OC([H])([H])[H])c([H])c5[H])c([H])c5C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C6([H])[H])c(c([H])c(OC([H])([H])[H] )c7OC([H])([H])[H])c6c7O3)N(C([H])([H])[H])C([H])([H])C8([H])[H])c8c2OC([H])([H])[H]
Mol Log P
6.891100000000008
Version
v1,v2
In Ch Ikey
YPVVVGJEVFEYOG-VMPREFPWSA-N
Suppress
0
Tcm Name
小唐松草香唐松草
Tcm Name2
XIANG TANG SONG CAOXIAO TANG SONG CAO
Mol2 Path
/TCM_database/2003_3d_all/8350.mol2/TCM_database/2003_3d_all/8375.mol2
Reference
661;6, 660, 6616660
Num Hdonors
0
Tcm Name En
Low Meadowrue Tibetan Meadowrue
Drug Likeness
0.23
Num Hacceptors
10
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC
Canonical Smiles
CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC
Herb Alias Names
Thalphinine27764-06-3DTXSID70182105(3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo(31.2.2.13,7.127,31.09,13.016,21.020,25.014,39)nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaene(3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaeneDTXCID40104596
Molecular Weight
666.290
Molecular Weight
666.8 g/mol
Molecular Formula
C39H42N2O8
Molecular Formula
C39H42N2O8
Molecular Formula
C39H42N2O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.230