ITCMDBv1
IngredientID 4851

3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glu-copyranosyl-(1→2)-beta-d-glucopyranosyl]phytolaccagenicacid 28-o-beta-d-glucopyra-nosyl ester

C55H88O25

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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
4851
Core Entity Id
8584
Source Entity Count
1
Preferred Name
3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glu-copyranosyl-(1→2)-beta-d-glucopyranosyl]phytolaccagenicacid 28-o-beta-d-glucopyra-nosyl ester
Name En
Pubchem Id
21578110
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
Molecular Formula
C55H88O25
Molecular Weight
1149.2840
Inchikey
DQWXAYHRYOAEHV-BWOKXUQESA-N
Inchi
InChI=1S/C55H88O25/c1-23-32(60)36(64)40(68)44(73-23)78-43-39(67)35(63)28(21-58)76-47(43)79-42-38(66)34(62)27(20-57)75-46(42)77-31-11-12-51(3)29(52(31,4)22-59)10-13-54(6)30(51)9-8-24-25-18-50(2,48(70)72-7)14-16-55(25,17-15-53(24,54)5)49(71)80-45-41(69)37(65)33(61)26(19-56)74-45/h8,23,25-47,56-69H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51-,52-,53+,54+,55-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)C(=O)OC)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.8822
Num H Donors
14
Num H Acceptors
25
Num Rotatable Bonds
13
Drug Likeness
0.0500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glu-copyranosyl-(1→2)-beta-d-glucopyranosyl]phytolaccagenicacid 28-o-beta-d-glucopyra-nosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glu-copyranosyl-(1→2)-beta-d-glucopyranosyl]phytolaccagenicacid 28-o-beta-d-glucopyra-nosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009091
Tcmid
18698
Pub Chem
21578110

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C55H88O25/c1-23-32(60)36(64)40(68)44(73-23)78-43-39(67)35(63)28(21-58)76-47(43)79-42-38(66)34(62)27(20-57)75-46(42)77-31-11-12-51(3)29(52(31,4)22-59)10-13-54(6)30(51)9-8-24-25-18-50(2,48(70)72-7)14-16-55(25,17-15-53(24,54)5)49(71)80-45-41(69)37(65)33(61)26(19-56)74-45/h8,23,25-47,56-69H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51-,52-,53+,54+,55-/m0/s1
Mol Wt
1149.284000000001
Mol Log P
-2.882199999999987
In Ch Ikey
DQWXAYHRYOAEHV-BWOKXUQESA-N
Num Hdonors
14
Drug Likeness
0.05
Num Hacceptors
25
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)C(=O)OC)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
Molecular Formula
C55H88O25
Num Rotatable Bonds
13