IngredientID 22181

Insularine

C38H40N2O6

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22181
Core Entity Id: 27837
Source Entity Count: 1
Preferred Name: Insularine
Name En
Pubchem Id: 10348927
Smiles Canonical: c12c([H])c([H])c(Oc3c([C@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])c(c([H])c([H])c(c5C([H])([H])O6)Oc(c6c(OC([H])([H])[H])c7[H])c(c7C([H])([H])C([H])([H])N8C([H])([H])[H])[C@]8([H])C1([ H])[H])c5[H])c4c([H])c(OC([H])([H])[H])c3OC([H])([H])[H])c([H])c2[H]
Molecular Formula: C38H40N2O6
Molecular Weight: 620.7460
Inchikey: DPLLCJFNXPKFPB-FQLXRVMXSA-N
Inchi: InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3/t28-,29-/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C7[C@@H](CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC
Cas Id
Ob Score: 14.3146
Mol Logp: 7.0462
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.2420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Insularine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Insularine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Insularine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Insularine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Insularine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

千金藤

Role

TCM_name

Source

TCMBank

Preferred

Name

QIAN JIN TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Staphania

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo(19.10.3.23,6.18,12.118,22.025,33.028,32.016,36)octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene

Role

alias

Source

itcmdb_public

Preferred

Name

549-07-5

Role

alias

Source

HERB_v2

Preferred

Name

549-07-5

Role

alias

Source

itcmdb_public

Preferred

Name

6,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-, (12aR,24aR)-

Role

alias

Source

HERB_v2

Preferred

Name

6,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-, (12aR,24aR)-

Role

alias

Source

itcmdb_public

Preferred

Name

60I96OKL0W

Role

alias

Source

itcmdb_public

Preferred

Name

60I96OKL0W

Role

alias

Source

HERB_v2

Preferred

Name

Insularine [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Insularine [MI]

Role

alias

Source

HERB_v2

Preferred

Name

O-Methylinsulanoline

Role

alias

Source

HERB_v2

Preferred

Name

O-Methylinsulanoline

Role

alias

Source

itcmdb_public

Preferred

Name

Q27263227

Role

alias

Source

HERB_v2

Preferred

Name

Q27263227

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-60I96OKL0W

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-60I96OKL0W

Role

alias

Source

HERB_v2

Preferred

Name

insularine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

千金藤QIAN JIN TENGJapanese Staphania(1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo(19.10.3.23,6.18,12.118,22.025,33.028,32.016,36)octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene(1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene549-07-56,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-, (12aR,24aR)-60I96OKL0WInsularine [MI]O-MethylinsulanolineQ27263227UNII-60I96OKL0W

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030199HBIN037520

Npass

NPC160842

Tcmid

1108532438

Tcmsp

MOL003848MOL013368

Sym Map

SMIT05861SMIT15951

Tcm Id

24771

Pub Chem

10348927

Tcmbank

TCMBANKIN054548TCMBANKIN061351

Etcm Ingredient

Insularine

Itcmdb Generated

ITX-INGREDIENT-7808E92A6AC2ITX-INGREDIENT-8ED65302D589

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3/t28-,29-/m1/s1

Mol Wt

620.7460000000003

Smiles

c12c([H])c([H])c(Oc3c([C@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])c(c([H])c([H])c(c5C([H])([H])O6)Oc(c6c(OC([H])([H])[H])c7[H])c(c7C([H])([H])C([H])([H])N8C([H])([H])[H])[C@]8([H])C1([ H])[H])c5[H])c4c([H])c(OC([H])([H])[H])c3OC([H])([H])[H])c([H])c2[H]

Mol Log P

7.04620000000001

Version

v1,v2

In Ch Ikey

DPLLCJFNXPKFPB-FQLXRVMXSA-N

Ob Score

14.3146258114.315

Suppress

Tcm Name

千金藤

Tcm Name2

QIAN JIN TENG

Mol2 Path

/TCM_database/2003_3d_all/4285.mol2

Reference

Num Hdonors

Tcm Name En

Japanese Staphania

Drug Likeness

0.242

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C7[C@@H](CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC

Molecule Weight

620.8

Canonical Smiles

CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC

Herb Alias Names

Insularine [MI]O-MethylinsulanolineUNII-60I96OKL0W60I96OKL0W549-07-56,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-, (12aR,24aR)-(1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo(19.10.3.23,6.18,12.118,22.025,33.028,32.016,36)octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene(1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaeneQ27263227

Molecular Weight

620.290

Molecular Weight

620.7 g/mol

Molecule Formula

C38H40N2O6

Molecular Formula

C38H40N2O6

Molecular Formula

C38H40N2O6

Molecular Formula

C38H40N2O6

Num Rotatable Bonds

Link Ingredient Id

5861.0

Fda Maximum Daily Dose (Fdamdd)

0.995

Quantitative Estimate Of Drug Likeness（Qed）

0.242