ITCMDBv1
IngredientID 31461

Quinovic acid-3beta-o-(3',4'-o-isopropylidene)-beta-d-fucopyranoside

C39H60O9

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31461
Core Entity Id
38157
Source Entity Count
1
Preferred Name
Quinovic acid-3beta-o-(3',4'-o-isopropylidene)-beta-d-fucopyranoside
Name En
Pubchem Id
129317043
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C)OC(O7)(C)C)O)C)C)C2C1C)C(=O)O)C(=O)O
Molecular Formula
C39H60O9
Molecular Weight
672.9000
Inchikey
PJTJSVDBSNUINC-UXSSBHNGSA-N
Inchi
InChI=1S/C39H60O9/c1-20-12-17-38(32(41)42)18-19-39(33(43)44)23(27(38)21(20)2)10-11-25-36(8)15-14-26(34(4,5)24(36)13-16-37(25,39)9)46-31-28(40)30-29(22(3)45-31)47-35(6,7)48-30/h10,20-22,24-31,40H,11-19H2,1-9H3,(H,41,42)(H,43,44)/t20?,21?,22?,24-,25+,26?,27-,28?,29?,30?,31?,36+,37-,38+,39-/m1/s1
Isomeric Smiles
CC1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(CCC(C5(C)C)OC6C(C7C(C(O6)C)OC(O7)(C)C)O)C)C)[C@H]2C1C)C(=O)O)C(=O)O
Cas Id
Ob Score
Mol Logp
6.8043
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.2180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Quinovic acid-3beta-O-(3',4'-O-isopropylidene)-beta-D-fucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quinovic acid-3beta-o-(3',4'-o-isopropylidene)-beta-d-fucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quinovic acid-3beta-o-(3',4'-o-isopropylidene)-beta-d-fucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quinovic acid-3beta-o-(3',4'-o-isopropylidene)-beta-d-fucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
quinovicacid-3β-o-(3',4'-o-isopropylidene)-β-d-fucopyranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

quinovicacid-3β-o-(3',4'-o-isopropylidene)-β-d-fucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041765
Tcmid
1842231896
Pub Chem
129317043
Tcmbank
TCMBANKIN040485
Etcm Ingredient
Quinovic acid-3beta-O-(3',4'-O-isopropylidene)-beta-D-fucopyranoside
Itcmdb Generated
ITX-INGREDIENT-F5F798682E71

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C39H60O9/c1-20-12-17-38(32(41)42)18-19-39(33(43)44)23(27(38)21(20)2)10-11-25-36(8)15-14-26(34(4,5)24(36)13-16-37(25,39)9)46-31-28(40)30-29(22(3)45-31)47-35(6,7)48-30/h10,20-22,24-31,40H,11-19H2,1-9H3,(H,41,42)(H,43,44)/t20?,21?,22?,24-,25+,26?,27-,28?,29?,30?,31?,36+,37-,38+,39-/m1/s1
Mol Wt
672.9000000000003
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C)OC(O7)(C)C)O)C)C)C2C1C)C(=O)O)C(=O)O
Mol Log P
6.804300000000008
In Ch Ikey
PJTJSVDBSNUINC-UXSSBHNGSA-N
Mol2 Path
/TCM_database/2003_3d_all/7237.mol2
Reference
651
Num Hdonors
3
Drug Likeness
0.218
Num Hacceptors
7
Isomeric Smiles
CC1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(CCC(C5(C)C)OC6C(C7C(C(O6)C)OC(O7)(C)C)O)C)C)[C@H]2C1C)C(=O)O)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C)OC(O7)(C)C)O)C)C)C2C1C)C(=O)O)C(=O)O
Molecular Weight
672.420
Molecular Weight
672.9 g/mol
Molecular Formula
C39H60O9
Molecular Formula
C39H60O9
Molecular Formula
C39H60O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.762
Quantitative Estimate Of Drug Likeness（Qed）
0.218