IngredientID 25574

Manassantin a

C42H52O11

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Herb: 6Ingredient: 1Target: 4Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25574
Core Entity Id: 31620
Source Entity Count: 1
Preferred Name: Manassantin a
Name En
Pubchem Id: 10190528
Smiles Canonical: CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C
Molecular Formula: C42H52O11
Molecular Weight: 732.8670
Inchikey: ZGXXNVOBEIRACL-VOGCUZRYSA-N
Inchi: InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1
Isomeric Smiles: C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C
Cas Id
Ob Score
Mol Logp: 7.8248
Num H Donors: 2
Num H Acceptors: 11
Num Rotatable Bonds: 16
Drug Likeness: 0.1170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Manassantin A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Manassantin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Manassantin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Manassantin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Manassantin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Manassantin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

三白草

Role

TCM_name

Source

TCMBank

Preferred

Name

Saururus sp

Role

TCM_name2

Source

TCMBank

Preferred

Name

(1R,1'R,2R,2'R)-2,2'-((((2S,3R,4R,5S)-3,4-Dimethyltetrahydrofuran-2,5-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(1-(3,4-dimethoxyphenyl)propan-1-ol)

Role

alias

Source

HERB_v2

Preferred

Name

(1R,1'R,2R,2'R)-2,2'-((((2S,3R,4R,5S)-3,4-Dimethyltetrahydrofuran-2,5-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(1-(3,4-dimethoxyphenyl)propan-1-ol)

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,1'R,2'R)-2,2'-{[(2S,3R,4R,5S)-3,4-dimethyltetrahydrofuran-2,5-diyl]bis[(2-methoxybenzene-4,1-diyl)oxy]}bis[1-(3,4-dimethoxyphenyl)propan-1-ol]

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,1'R,2'R)-2,2'-{[(2S,3R,4R,5S)-3,4-dimethyltetrahydrofuran-2,5-diyl]bis[(2-methoxybenzene-4,1-diyl)oxy]}bis[1-(3,4-dimethoxyphenyl)propan-1-ol]

Role

alias

Source

itcmdb_public

Preferred

Name

1-(3,4-Dimethoxy-phenyl)-2-[4-((2S,3R,4R,5S)-5-{4-[2-(3,4-dimethoxy-phenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl}-3,4-dimethyl-tetrahydro-furan-2-yl)-2-methoxy-phenoxy]-propan-1-ol

Role

alias

Source

TCMBank

Preferred

Name

1-(3,4-Dimethoxy-phenyl)-2-[4-((2S,3R,4R,5S)-5-{4-[2-(3,4-dimethoxy-phenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl}-3,4-dimethyl-tetrahydro-furan-2-yl)-2-methoxy-phenoxy]-propan-1-ol

Role

alias

Source

SymMap_v2

Preferred

Name

2,2'-[(3alpha,4beta-Dimethyltetrahydrofuran-2alpha,5beta-diyl)bis(3-methoxy-1,4-phenylene)bisoxy]bis(1-(3,4-dimethoxyphenyl)-1-propanol)

Role

alias

Source

TCMBank

Preferred

Name

2,2'-[(3alpha,4beta-Dimethyltetrahydrofuran-2alpha,5beta-diyl)bis(3-methoxy-1,4-phenylene)bisoxy]bis(1-(3,4-dimethoxyphenyl)-1-propanol)

Role

alias

Source

SymMap_v2

Preferred

Name

88497-87-4

Role

alias

Source

HERB_v2

Preferred

Name

88497-87-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762018

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762018

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50147176

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM50147176

Role

alias

Source

TCMBank

Preferred

Name

Benzenemethanol, alpha,alpha'-[[(2S,3R,4R,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[(2-methoxy-4,1-phenylene)oxy-(1R)-ethylidene]]bis[3,4-dimethoxy-, (alphaR,alpha'R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzenemethanol, alpha,alpha'-[[(2S,3R,4R,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[(2-methoxy-4,1-phenylene)oxy-(1R)-ethylidene]]bis[3,4-dimethoxy-, (alphaR,alpha'R)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66663

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66663

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL316331

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL316331

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL550919

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL550919

Role

alias

Source

HERB_v2

Preferred

Name

Manassantin A

Role

alias

Source

TCMBank

Preferred

Name

Manassantin A

Role

alias

Source

SymMap_v2

Preferred

Name

Q27135282

Role

alias

Source

HERB_v2

Preferred

Name

Q27135282

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16442135

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL16442135

Role

alias

Source

itcmdb_public

Preferred

Name

Saucernetin 8

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

鱼腥草

Role

TCM_name

Source

TCMBank

Preferred

Name

YU XING CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Heartleaf Houttuynia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Saucernelignan-8

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

saucernelignan-8

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

三白草Saururus sp(1R,1'R,2R,2'R)-2,2'-((((2S,3R,4R,5S)-3,4-Dimethyltetrahydrofuran-2,5-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(1-(3,4-dimethoxyphenyl)propan-1-ol)(1R,2R,1'R,2'R)-2,2'-{[(2S,3R,4R,5S)-3,4-dimethyltetrahydrofuran-2,5-diyl]bis[(2-methoxybenzene-4,1-diyl)oxy]}bis[1-(3,4-dimethoxyphenyl)propan-1-ol]1-(3,4-Dimethoxy-phenyl)-2-[4-((2S,3R,4R,5S)-5-{4-[2-(3,4-dimethoxy-phenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl}-3,4-dimethyl-tetrahydro-furan-2-yl)-2-methoxy-phenoxy]-propan-1-ol2,2'-[(3alpha,4beta-Dimethyltetrahydrofuran-2alpha,5beta-diyl)bis(3-methoxy-1,4-phenylene)bisoxy]bis(1-(3,4-dimethoxyphenyl)-1-propanol)88497-87-4AKOS040762018BDBM50147176Benzenemethanol, alpha,alpha'-[[(2S,3R,4R,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[(2-methoxy-4,1-phenylene)oxy-(1R)-ethylidene]]bis[3,4-dimethoxy-, (alphaR,alpha'R)-CHEBI:66663CHEMBL316331CHEMBL550919Q27135282SCHEMBL16442135Saucernetin 8鱼腥草YU XING CAOHeartleaf HouttuyniaSaucernelignan-8

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034384HBIN043226HBIN043216

Npass

NPC260842

Tcmid

1346719391

Tcmsp

MOL007980

Sym Map

SMIT16424SMIT17608SMIT09319

Pub Chem

101905281560595244336126101352007100892432

Tcmbank

TCMBANKIN038584TCMBANKIN038242TCMBANKIN026989

Etcm Ingredient

Manassantin ASaucernetin 8saucernelignan-8

Itcmdb Generated

ITX-INGREDIENT-6CD5F9639DE5ITX-INGREDIENT-2B3DEC854B0DITX-INGREDIENT-C55AE9E6B9CC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1

Mol Wt

732.8670000000002

Mol Log P

7.82480000000001

Version

v1,v2

In Ch Ikey

ZGXXNVOBEIRACL-VOGCUZRYSA-N

Suppress

Tcm Name

三白草

Tcm Name2

Saururus sp

Mol2 Path

/TCM_database/2007_3d_all/13474.mol2

Reference

3453, 5492, 242

Num Hdonors

Tcm Name En

Heartleaf Houttuynia

Drug Likeness

0.117

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C

Molecule Weight

732.94

Canonical Smiles

CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C

Herb Alias Names

88497-87-4CHEBI:66663(1R,1'R,2R,2'R)-2,2'-((((2S,3R,4R,5S)-3,4-Dimethyltetrahydrofuran-2,5-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(1-(3,4-dimethoxyphenyl)propan-1-ol)(1R,2R,1'R,2'R)-2,2'-{[(2S,3R,4R,5S)-3,4-dimethyltetrahydrofuran-2,5-diyl]bis[(2-methoxybenzene-4,1-diyl)oxy]}bis[1-(3,4-dimethoxyphenyl)propan-1-ol]Benzenemethanol, alpha,alpha'-[[(2S,3R,4R,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[(2-methoxy-4,1-phenylene)oxy-(1R)-ethylidene]]bis[3,4-dimethoxy-, (alphaR,alpha'R)-CHEMBL550919SCHEMBL16442135AKOS040762018Q27135282

Molecular Weight

732.350

Molecular Weight

732.9 g/mol

Molecular Formula

C42H52O11

Molecular Formula

C42H52O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.024

Quantitative Estimate Of Drug Likeness（Qed）

0.117