ITCMDBv1
IngredientID 17953

Elaeocarpusin

C47H34O32

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17953
Core Entity Id
23130
Source Entity Count
1
Preferred Name
Elaeocarpusin
Name En
Pubchem Id
3086477
Smiles Canonical
C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=CC(=C(C(=C1O)O)O)C(=O)O9)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
Molecular Formula
C47H34O32
Molecular Weight
1110.7570
Inchikey
DGXJNCUJVTXKLQ-UHFFFAOYSA-N
Inchi
InChI=1S/C47H34O32/c48-14-1-9(2-15(49)25(14)56)36(61)77-40-33-32-30(19(72-40)8-70-37(62)11-4-16(50)26(57)28(59)21(11)10-3-13(39(64)73-32)24(55)29(60)23(10)54)75-41(65)43-6-20(53)45(67,79-44(43)42(66)76-35-18(52)7-71-47(35,44)69)46(68)34(43)22-12(38(63)74-33)5-17(51)27(58)31(22)78-46/h1-5,18-19,30,32-35,40,48-52,54-60,67-69H,6-8H2
Isomeric Smiles
C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=CC(=C(C(=C1O)O)O)C(=O)O9)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
Cas Id
102382-31-0
Ob Score
26.6330
Mol Logp
-2.8696
Num H Donors
15
Num H Acceptors
32
Num Rotatable Bonds
2
Drug Likeness
0.0540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Elaeocarpusin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Elaeocarpusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Elaeocarpusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Elaeocarpusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Elaeocarpusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Elaeocarpusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
庵摩勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN MO LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Emblic Leafflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3,6a,9',10',11',14',15',16',30',31',35',36'-Dodecahydroxy-2',5,7',19',27',40'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,38'-3,6,20,23,26,37,41-heptaoxanonacyclo[34.2.2.18,12.132,35.01,34.04,22.05,25.013,18.028,33]dotetraconta-8,10,12(42),13,15,17,28,30,32-nonaene]-24'-yl) 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3,6a,9',10',11',14',15',16',30',31',35',36'-Dodecahydroxy-2',5,7',19',27',40'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,38'-3,6,20,23,26,37,41-heptaoxanonacyclo[34.2.2.18,12.132,35.01,34.04,22.05,25.013,18.028,33]dotetraconta-8,10,12(42),13,15,17,28,30,32-nonaene]-24'-yl) 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
102382-31-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
102382-31-0
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-5:4-4-(1,3'a,4,4a,5',6',6'a,9a-octahydro-1,3'a,6',7,8,9a-hexahydro-2',11-dioxospiro(1,4-ethano-3H-pyrano(3,4-b)benzofuran-3,3'(2'H)-furo(3,2-b)furan)-4,5-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-5:4-4-(1,3'a,4,4a,5',6',6'a,9a-octahydro-1,3'a,6',7,8,9a-hexahydro-2',11-dioxospiro(1,4-ethano-3H-pyrano(3,4-b)benzofuran-3,3'(2'H)-furo(3,2-b)furan)-4,5-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
elaeocarpusin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

庵摩勒AN MO LEEmblic Leafflower(3,6a,9',10',11',14',15',16',30',31',35',36'-Dodecahydroxy-2',5,7',19',27',40'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,38'-3,6,20,23,26,37,41-heptaoxanonacyclo[34.2.2.18,12.132,35.01,34.04,22.05,25.013,18.028,33]dotetraconta-8,10,12(42),13,15,17,28,30,32-nonaene]-24'-yl) 3,4,5-trihydroxybenzoate102382-31-0beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-5:4-4-(1,3'a,4,4a,5',6',6'a,9a-octahydro-1,3'a,6',7,8,9a-hexahydro-2',11-dioxospiro(1,4-ethano-3H-pyrano(3,4-b)benzofuran-3,3'(2'H)-furo(3,2-b)furan)-4,5-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer

Cross References

Trusted external identifiers retained for this final record.

Cas
102382-31-0
Herb
HBIN024959
Npass
NPC76264
Tcmid
6729
Tcmsp
MOL006784
Sym Map
SMIT08349
Tcm Id
22486
Pub Chem
3086477
Tcmbank
TCMBANKIN043218
Etcm Ingredient
Elaeocarpusin
Itcmdb Generated
ITX-INGREDIENT-CA9D0560C506

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C47H34O32/c48-14-1-9(2-15(49)25(14)56)36(61)77-40-33-32-30(19(72-40)8-70-37(62)11-4-16(50)26(57)28(59)21(11)10-3-13(39(64)73-32)24(55)29(60)23(10)54)75-41(65)43-6-20(53)45(67,79-44(43)42(66)76-35-18(52)7-71-47(35,44)69)46(68)34(43)22-12(38(63)74-33)5-17(51)27(58)31(22)78-46/h1-5,18-19,30,32-35,40,48-52,54-60,67-69H,6-8H2
Mol Wt
1110.757000000001
Cas Id
102382-31-0
Mol Log P
-2.869600000000001
Version
v1,v2
In Ch Ikey
DGXJNCUJVTXKLQ-UHFFFAOYSA-N
Ob Score
26.6329945426.63299526.633
Suppress
0
Tcm Name
庵摩勒
Tcm Name2
AN MO LE
Mol2 Path
/TCM_database/2007_3d_all/06730.mol2
Reference
3094
Num Hdonors
15
Tcm Name En
Emblic Leafflower
Drug Likeness
0.054
Num Hacceptors
32
Isomeric Smiles
C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=CC(=C(C(=C1O)O)O)C(=O)O9)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
Molecule Weight
1110.8
Canonical Smiles
C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=CC(=C(C(=C1O)O)O)C(=O)O9)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
Herb Alias Names
102382-31-0(3,6a,9',10',11',14',15',16',30',31',35',36'-Dodecahydroxy-2',5,7',19',27',40'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,38'-3,6,20,23,26,37,41-heptaoxanonacyclo[34.2.2.18,12.132,35.01,34.04,22.05,25.013,18.028,33]dotetraconta-8,10,12(42),13,15,17,28,30,32-nonaene]-24'-yl) 3,4,5-trihydroxybenzoatebeta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-5:4-4-(1,3'a,4,4a,5',6',6'a,9a-octahydro-1,3'a,6',7,8,9a-hexahydro-2',11-dioxospiro(1,4-ethano-3H-pyrano(3,4-b)benzofuran-3,3'(2'H)-furo(3,2-b)furan)-4,5-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Molecular Weight
1108.120
Molecular Weight
1110.75
Molecular Formula
C48H36O31
Molecular Formula
C47H34O32
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.057