ITCMDBv1
IngredientID 31463

Quinovicacid 3beta-o-beta-d-fucopyranosyl-(27-1)-beta-d-glucopyranosyl ester

C42H66O14

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31463
Core Entity Id
38160
Source Entity Count
1
Preferred Name
Quinovicacid 3beta-o-beta-d-fucopyranosyl-(27-1)-beta-d-glucopyranosyl ester
Name En
Pubchem Id
44567012
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C(=O)O
Molecular Formula
C42H66O14
Molecular Weight
794.9760
Inchikey
QRVJUIRVDGCRAH-JSQXFSAFSA-N
Inchi
InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)O
Cas Id
Ob Score
Mol Logp
2.2645
Num H Donors
8
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Quinovicacid 3beta-o-beta-d-fucopyranosyl-(27-1)-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quinovicacid 3beta-o-beta-d-fucopyranosyl-(27-1)-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL507913
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL507913
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL507913

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041767
Npass
NPC305238
Tcmid
18413
Pub Chem
44567012

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
Mol Wt
794.9760000000005
Mol Log P
2.264500000000002
In Ch Ikey
QRVJUIRVDGCRAH-JSQXFSAFSA-N
Num Hdonors
8
Drug Likeness
0.11
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C(=O)O
Herb Alias Names
CHEMBL507913
Molecular Formula
C42H66O14
Num Rotatable Bonds
6