IngredientID 32781

Schizandrer b

C28H34O9

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32781
Core Entity Id: 39629
Source Entity Count: 1
Preferred Name: Schizandrer b
Name En
Pubchem Id: 5318785
Smiles Canonical: CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
Molecular Formula: C28H34O9
Molecular Weight: 514.5710
Inchikey: BKGUPIVDQHHVMV-TWJXSMCESA-N
Inchi: InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m0/s1
Isomeric Smiles: C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC
Cas Id: 82078-76-0
Ob Score: 30.7058
Mol Logp: 4.6104
Num H Donors: 1
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.4370
Polar Surface Area: 102.0000
Molecular Volume: 366.0000
Alogp: 5.0000

Names

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

Name

Schizandrer B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Schizandrer B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Schizandrer b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Schizandrer b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(5R)-6beta,7beta-Dimethyl-1,2,3,12-tetramethoxy-10,11-methylenedioxy(5,6,7,8-tetrahydrodibenzo[a,c]cyclooctene)-5beta,6alpha-diol 5-[(E)-2-methyl-2-butenoate]

Role

alias

Source

itcmdb_public

Preferred

Name

(5R)-6beta,7beta-Dimethyl-1,2,3,12-tetramethoxy-10,11-methylenedioxy(5,6,7,8-tetrahydrodibenzo[a,c]cyclooctene)-5beta,6alpha-diol 5-[(E)-2-methyl-2-butenoate]

Role

alias

Source

HERB_v2

Preferred

Name

2-Butenoic acid, 2-methyl-, (5R,6R,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2E)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Butenoic acid, 2-methyl-, (5R,6R,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2E)-

Role

alias

Source

itcmdb_public

Preferred

Name

2VFX4QAR6A

Role

alias

Source

HERB_v2

Preferred

Name

2VFX4QAR6A

Role

alias

Source

itcmdb_public

Preferred

Name

69176-51-8

Role

alias

Source

HERB_v2

Preferred

Name

69176-51-8

Role

alias

Source

itcmdb_public

Preferred

Name

Schisanhenrin

Role

alias

Source

itcmdb_public

Preferred

Name

Schisanhenrin

Role

alias

Source

HERB_v2

Preferred

Name

Tiglogomisin P

Role

alias

Source

HERB_v2

Preferred

Name

Tiglogomisin P

Role

alias

Source

itcmdb_public

Preferred

Name

Tigloylgomisin P

Role

alias

Source

HERB_v2

Preferred

Name

Tigloylgomisin P

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-2VFX4QAR6A

Role

alias

Source

HERB_v2

Preferred

Name

UNII-2VFX4QAR6A

Role

alias

Source

itcmdb_public

Preferred

Name

[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

tigloylgomisin P

Role

preferred

Source

TCMBank

Preferred

Yes

Name

五味子

Role

TCM_name

Source

TCMBank

Preferred

Name

Schisandra chinensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

五味子(北五味子); 五味子

Role

TCM_name

Source

TCMBank

Preferred

Name

WU WEI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese MagnoIiavine

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(5R)-6beta,7beta-Dimethyl-1,2,3,12-tetramethoxy-10,11-methylenedioxy(5,6,7,8-tetrahydrodibenzo[a,c]cyclooctene)-5beta,6alpha-diol 5-[(E)-2-methyl-2-butenoate]2-Butenoic acid, 2-methyl-, (5R,6R,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2E)-2VFX4QAR6A69176-51-8SchisanhenrinTiglogomisin PTigloylgomisin PUNII-2VFX4QAR6A[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate五味子Schisandra chinensis14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal五味子(北五味子); 五味子WU WEI ZIChinese MagnoIiavine

Cross References

Trusted external identifiers retained for this final record.

Cas

82078-76-0

Herb

HBIN043358

Npass

NPC217708

Tcmid

2136125326

Tcmsp

MOL008957

Sym Map

SMIT10156SMIT27154

Tcm Id

23871

Pub Chem

5318785

Tcmbank

TCMBANKIN005384TCMBANKIN057430

Etcm Ingredient

Schizandrer B

Itcmdb Generated

ITX-INGREDIENT-8261238407A3ITX-INGREDIENT-E17F51C0998CITX-INGREDIENT-FA044B68000EITX-INGREDIENT-F90731DFA8A9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m0/s1

Mol Wt

514.5710000000004

Cas Id

82078-76-0

Smiles

O1C([H])([H])Oc(c([H])c2c(c3c([C@@]([H])(OC(\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])=O)[C@](C([H])([H])[H])(O[H])[C@](C([H])([H])[H])([H])C2([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H ])([H])[H])c4OC([H])([H])[H])c14

37 Flag

C Count

Mol Log P

4.610400000000004

N Count

O Count

P Count

S Count

Version

In Ch Ikey

BKGUPIVDQHHVMV-TWJXSMCESA-N

Ob Score

30.7057705330.706

Suppress

Tcm Name

五味子

Tcm Name2

五味子

Mol2 Path

/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/tigloylgomisin P.mol2

Reference

Num Hdonors

Tcm Name En

Schisandra chinensis

Level1 Name

14.收涩药(17-17)

Level2 Name

2.歛肺涩肠(8-8)

Num H Donors

Drug Likeness

0.437

Num Hacceptors

Level1 Name En

astringent medicinal

Level2 Name En

lung-intestine astringent medicinal

Isomeric Smiles

C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC

Molecule Weight

514.62

Num H Acceptors

Canonical Smiles

CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC

Herb Alias Names

Tigloylgomisin P69176-51-8Tiglogomisin PUNII-2VFX4QAR6A2VFX4QAR6A[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, (5R,6R,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2E)-(5R)-6beta,7beta-Dimethyl-1,2,3,12-tetramethoxy-10,11-methylenedioxy(5,6,7,8-tetrahydrodibenzo[a,c]cyclooctene)-5beta,6alpha-diol 5-[(E)-2-methyl-2-butenoate]Schisanhenrin

Molecular Weight

514.220

Molecular Volume

366

Molecular Weight

515

Molecular Formula

C28H34O9

Molecular Formula

C28H34O9

Molecular Formula

C28H34O9

Num Rotatable Bonds

Molecular Polar Surface Area

102

Fda Maximum Daily Dose (Fdamdd)

0.718

Quantitative Estimate Of Drug Likeness（Qed）

0.437