IngredientID 30425

Polyschistine a

C36H51NO11

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30425
Core Entity Id: 37004
Source Entity Count: 1
Preferred Name: Polyschistine a
Name En
Pubchem Id: 124895236
Smiles Canonical: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OCC)OC)OC)OC(=O)C)COC
Molecular Formula: C36H51NO11
Molecular Weight: 673.8000
Inchikey: DXAQZKJLRXMIFW-NNSXUSQFSA-N
Inchi: InChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1
Isomeric Smiles: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OCC)OC)OC)OC(=O)C)COC
Cas Id
Ob Score
Mol Logp: 1.6923
Num H Donors: 2
Num H Acceptors: 12
Num Rotatable Bonds: 11
Drug Likeness: 0.3300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Polyschistine A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Polyschistine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Polyschistine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

polyschistine a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

北乌头(草乌)

Role

TCM_name

Source

TCMBank

Preferred

Name

BEI WU TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Kusnezoff Monkshood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,13,14,15-tetrol deriv. (ZCI)

Role

alias

Source

HERB_v2

Preferred

Name

2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,13,14,15-tetrol deriv. (ZCI)

Role

alias

Source

itcmdb_public

Preferred

Name

3-Acetyl-8-O-ethyl-14-benzoylaconine

Role

alias

Source

HERB_v2

Preferred

Name

3-Acetyl-8-O-ethyl-14-benzoylaconine

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-Acetyl-14-O-benzoyl-8-O-ethylaconine

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Acetyl-14-O-benzoyl-8-O-ethylaconine

Role

alias

Source

itcmdb_public

Preferred

Name

8-O-Ethylaconine 3-acetate 14-benzoate

Role

alias

Source

HERB_v2

Preferred

Name

8-O-Ethylaconine 3-acetate 14-benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

96562-88-8

Role

alias

Source

itcmdb_public

Preferred

Name

96562-88-8

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-3,13,14,15-tetrol,8-ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3-acetate14-benzoate, (1a,3a,6a,14a,15a,16b)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-3,13,14,15-tetrol,8-ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3-acetate14-benzoate, (1a,3a,6a,14a,15a,16b)-

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0182024

Role

alias

Source

HERB_v2

Preferred

Name

CS-0182024

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N9504

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N9504

Role

alias

Source

HERB_v2

Preferred

Name

O8-Ethylpolyschistine D

Role

alias

Source

HERB_v2

Preferred

Name

O8-Ethylpolyschistine D

Role

alias

Source

itcmdb_public

Preferred

Name

Szechenyine

Role

alias

Source

HERB_v2

Preferred

Name

Szechenyine

Role

alias

Source

itcmdb_public

Preferred

Name

szechenyine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-(Acetyloxy)-8-ethoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60914457

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,4R,5R,6S,7S,8R,13R,14R,16S,18R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,5R,6S,7S,8R,13R,14R)-14-Acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

北乌头(草乌)BEI WU TOUKusnezoff Monkshood2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,13,14,15-tetrol deriv. (ZCI)3-Acetyl-8-O-ethyl-14-benzoylaconine3-O-Acetyl-14-O-benzoyl-8-O-ethylaconine8-O-Ethylaconine 3-acetate 14-benzoate96562-88-8Aconitane-3,13,14,15-tetrol,8-ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3-acetate14-benzoate, (1a,3a,6a,14a,15a,16b)-CS-0182024HY-N9504O8-Ethylpolyschistine DSzechenyine3-(Acetyloxy)-8-ethoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoateDTXSID60914457[(2R,4R,5R,6S,7S,8R,13R,14R,16S,18R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate[(2R,5R,6S,7S,8R,13R,14R)-14-Acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040497HBIN045312

Tcmid

1765824288

Tcm Id

680

Pub Chem

12489523610200488324884090

Tcmbank

TCMBANKIN044984TCMBANKIN061231TCMBANKIN003461

Etcm Ingredient

Polyschistine A

Itcmdb Generated

ITX-INGREDIENT-07DAD763C11EITX-INGREDIENT-0A5875FAC1BC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1

Mol Wt

673.8000000000002

Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OCC)OC)OC)OC(=O)C)COC

Mol Log P

1.692300000000001

In Ch Ikey

DXAQZKJLRXMIFW-NNSXUSQFSA-N

Tcm Name

北乌头(草乌)

Tcm Name2

BEI WU TOU

Mol2 Path

/TCM_database/2007_3d_all/17672.mol2

Reference

1521

Num Hdonors

Tcm Name En

Kusnezoff Monkshood

Drug Likeness

0.33

Num Hacceptors

Isomeric Smiles

CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OCC)OC)OC)OC(=O)C)COC

Canonical Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OCC)OC)OC)OC(=O)C)COC

Herb Alias Names

Szechenyine96562-88-8Aconitane-3,13,14,15-tetrol,8-ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3-acetate14-benzoate, (1a,3a,6a,14a,15a,16b)-HY-N9504CS-01820243-Acetyl-8-O-ethyl-14-benzoylaconine3-O-Acetyl-14-O-benzoyl-8-O-ethylaconine8-O-Ethylaconine 3-acetate 14-benzoateO8-Ethylpolyschistine D2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,13,14,15-tetrol deriv. (ZCI)

Molecular Weight

673.350

Molecular Weight

673.8 g/mol

Molecular Formula

C36H51NO11

Molecular Formula

C36H51NO11

Molecular Formula

C36H51NO11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.040

Quantitative Estimate Of Drug Likeness（Qed）

0.330