ITCMDBv1
IngredientID 25575

Manassantin b

C41H48O11

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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

Scalar fields from the final ingredient record.

Ingredient Id
25575
Core Entity Id
31622
Source Entity Count
1
Preferred Name
Manassantin b
Name En
Pubchem Id
10439828
Smiles Canonical
CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C
Molecular Formula
C41H48O11
Molecular Weight
716.8240
Inchikey
GSWZMFDCPMPHDL-FZBBBUCASA-N
Inchi
InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/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=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C
Cas Id
Ob Score
Mol Logp
7.5363
Num H Donors
2
Num H Acceptors
11
Num Rotatable Bonds
14
Drug Likeness
0.1350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Manassantin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Manassantin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Manassantin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Manassantin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Manassantin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Manassantin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
三白草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN BAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Lizardtail
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenoxy)propan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}propan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-1-(Benzo[d][1,3]dioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-1-(Benzo[d][1,3]dioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1,3-Benzodioxole-5-yl)-2-[2-methoxy-4-[(2S)-3alpha,4beta-dimethyl-5beta-[3-methoxy-4-[1-methyl-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]phenyl]tetrahydrofuran-2alpha-yl]phenoxy]-1-propanol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(1,3-Benzodioxole-5-yl)-2-[2-methoxy-4-[(2S)-3alpha,4beta-dimethyl-5beta-[3-methoxy-4-[1-methyl-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]phenyl]tetrahydrofuran-2alpha-yl]phenoxy]-1-propanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]propan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]propan-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(4-{(2S,3R,4R,5S)-5-[4-(2-Benzo[1,3]dioxol-5-yl-2-hydroxy-1-methyl-ethoxy)-3-methoxy-phenyl]-3,4-dimethyl-tetrahydro-furan-2-yl}-2-methoxy-phenoxy)-1-(3,4-dimethoxy-phenyl)-propan-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(4-{(2S,3R,4R,5S)-5-[4-(2-Benzo[1,3]dioxol-5-yl-2-hydroxy-1-methyl-ethoxy)-3-methoxy-phenyl]-3,4-dimethyl-tetrahydro-furan-2-yl}-2-methoxy-phenoxy)-1-(3,4-dimethoxy-phenyl)-propan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
88497-88-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
88497-88-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50147177
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50147177
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:66664
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66664
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL321124
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL321124
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60904893
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60904893
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manassantin B , HPLC Grade
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manassantin B , HPLC Grade
Role
alias
Source
HERB_v2
Preferred
No
Name
Saucernelignan-7
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
saucernelignan-7
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

三白草SAN BAI CAOChinese Lizardtail(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenoxy)propan-1-ol(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}propan-1-ol(1R,2R)-1-(Benzo[d][1,3]dioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol1-(1,3-Benzodioxole-5-yl)-2-[2-methoxy-4-[(2S)-3alpha,4beta-dimethyl-5beta-[3-methoxy-4-[1-methyl-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]phenyl]tetrahydrofuran-2alpha-yl]phenoxy]-1-propanol1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]propan-1-ol2-(4-{(2S,3R,4R,5S)-5-[4-(2-Benzo[1,3]dioxol-5-yl-2-hydroxy-1-methyl-ethoxy)-3-methoxy-phenyl]-3,4-dimethyl-tetrahydro-furan-2-yl}-2-methoxy-phenoxy)-1-(3,4-dimethoxy-phenyl)-propan-1-ol88497-88-5BDBM50147177CHEBI:66664CHEMBL321124DTXSID60904893Manassantin B , HPLC GradeSaucernelignan-7

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034385HBIN043215
Npass
NPC93610
Tcmid
13468
Tcmsp
MOL007981
Sym Map
SMIT16425SMIT09320
Pub Chem
10439828100892433
Tcmbank
TCMBANKIN039299TCMBANKIN032125
Etcm Ingredient
Manassantin Bsaucernelignan-7
Itcmdb Generated
ITX-INGREDIENT-FA1C454C7D98ITX-INGREDIENT-3DE48E3D35E4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1
Mol Wt
716.8240000000003
Mol Log P
7.53630000000001
Version
v1,v2
In Ch Ikey
GSWZMFDCPMPHDL-FZBBBUCASA-N
Suppress
0
Tcm Name
 三白草
Tcm Name2
SAN BAI CAO
Mol2 Path
/TCM_database/2007_3d_all/13475.mol2
Reference
3453, 5492, 2428
Num Hdonors
2
Tcm Name En
Chinese Lizardtail
Drug Likeness
0.135
Num Hacceptors
11
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=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C
Molecule Weight
716.89
Canonical Smiles
CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C
Herb Alias Names
88497-88-5CHEBI:66664DTXSID60904893(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}propan-1-ol(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol(1R,2R)-1-(Benzo[d][1,3]dioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenoxy)propan-1-olManassantin B , HPLC Grade
Molecular Weight
716.320
Molecular Weight
716.8 g/mol
Molecular Formula
C41H48O11
Molecular Formula
C41H48O11
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.292
Quantitative Estimate Of Drug Likeness（Qed）
0.135