ITCMDBv1
IngredientID 4947

3-o-[beta-d-glucopyranosyl-(1→3)-beta-d-gluco-pyranosyl] phytolaccagenicacid 28-o-beta-d-glucopyranosyl ester

C49H78O21

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4947
Core Entity Id
8691
Source Entity Count
1
Preferred Name
3-o-[beta-d-glucopyranosyl-(1→3)-beta-d-gluco-pyranosyl] phytolaccagenicacid 28-o-beta-d-glucopyranosyl ester
Name En
Pubchem Id
21578109
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
Molecular Formula
C49H78O21
Molecular Weight
1003.1420
Inchikey
LOQXURLGUNNSNP-BWZJNVALSA-N
Inchi
InChI=1S/C49H78O21/c1-44(42(62)64-6)13-15-49(43(63)70-40-36(60)34(58)31(55)25(19-51)66-40)16-14-47(4)22(23(49)17-44)7-8-28-45(2)11-10-29(46(3,21-53)27(45)9-12-48(28,47)5)68-41-37(61)38(32(56)26(20-52)67-41)69-39-35(59)33(57)30(54)24(18-50)65-39/h7,23-41,50-61H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,44-,45-,46-,47+,48+,49-/m0/s1
Isomeric Smiles
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC
Cas Id
Ob Score
Mol Logp
-1.7340
Num H Donors
12
Num H Acceptors
21
Num Rotatable Bonds
11
Drug Likeness
0.0620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-O-[-beta-D-Glucopyranosyl-(1->3)--beta-D-glucopyranosyl]phytolaccagenic acid 28-O--beta-D-glucopyranosyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-[beta-d-glucopyranosyl-(1→3)-beta-d-gluco-pyranosyl] phytolaccagenicacid 28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-[beta-d-glucopyranosyl-(1→3)-beta-d-gluco-pyranosyl] phytolaccagenicacid 28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3-O-[-beta-D-Glucopyranosyl-(1->3)--beta-D-glucopyranosyl]phytolaccagenic acid 28-O--beta-D-glucopyranosyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009191
Tcmid
8651
Pub Chem
21578109
Etcm Ingredient
3-O-[-beta-D-Glucopyranosyl-(1->3)--beta-D-glucopyranosyl]phytolaccagenic acid 28-O--beta-D-glucopyranosyl ester
Itcmdb Generated
ITX-INGREDIENT-E8EF4D1DF887

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C49H78O21/c1-44(42(62)64-6)13-15-49(43(63)70-40-36(60)34(58)31(55)25(19-51)66-40)16-14-47(4)22(23(49)17-44)7-8-28-45(2)11-10-29(46(3,21-53)27(45)9-12-48(28,47)5)68-41-37(61)38(32(56)26(20-52)67-41)69-39-35(59)33(57)30(54)24(18-50)65-39/h7,23-41,50-61H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,44-,45-,46-,47+,48+,49-/m0/s1
Mol Wt
1003.142000000001
Mol Log P
-1.733999999999987
In Ch Ikey
LOQXURLGUNNSNP-BWZJNVALSA-N
Num Hdonors
12
Drug Likeness
0.062
Num Hacceptors
21
Isomeric Smiles
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
Molecular Weight
1002.500
Molecular Formula
C49H78O21
Molecular Formula
C49H78O21
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.579
Quantitative Estimate Of Drug Likeness（Qed）
0.062