IngredientID 31460

Quinovic acid-3beta-(2',3'-o-isopropylidene)-alpha-l-rhamnopyranoside

C39H60O9

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31460
Core Entity Id: 38156
Source Entity Count: 1
Preferred Name: Quinovic acid-3beta-(2',3'-o-isopropylidene)-alpha-l-rhamnopyranoside
Name En
Pubchem Id: 6325874
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H])[ C@]34C(=O)O[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])O7)[C@@]7([H])[C@@]([H])(O[H]) [C@]([H])(C([H])([H])[H])O6
Molecular Formula: C39H60O9
Molecular Weight: 672.9000
Inchikey: GBWAHGYHGHPMFW-BQTRVIDISA-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)46-31-30-29(28(40)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-/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@]2(CC[C@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]7[C@@H]([C@@H]([C@@H](O6)C)O)OC(O7)(C)C)C)C)C2[C@H]1C)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-(2',3'-O-isopropylidene)-alpha-L-rhamnopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Quinovic acid-3beta-(2',3'-O-isopropylidene)-alpha-L-rhamnopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Quinovic acid-3beta-(2',3'-o-isopropylidene)-alpha-l-rhamnopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quinovic acid-3beta-(2',3'-o-isopropylidene)-alpha-l-rhamnopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

水杨梅

Role

TCM_name

Source

TCMBank

Preferred

Name

SHUI YANG MEI II

Role

TCM_name2

Source

TCMBank

Preferred

Name

Thinleaf Adina

Role

TCM_name_en

Source

TCMBank

Preferred

Name

quinovicacid-3β-(2',3'-o-isopropylidene)-α-l-rhamnopyranoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

水杨梅SHUI YANG MEI IIThinleaf Adinaquinovicacid-3β-(2',3'-o-isopropylidene)-α-l-rhamnopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN041764

Tcmid

1842331897

Pub Chem

6325874

Tcmbank

TCMBANKIN043829

Etcm Ingredient

Quinovic acid-3beta-(2',3'-O-isopropylidene)-alpha-L-rhamnopyranoside

Itcmdb Generated

ITX-INGREDIENT-053F7A676EF6

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)46-31-30-29(28(40)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-/m0/s1

Mol Wt

672.9000000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H])[ C@]34C(=O)O[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])O7)[C@@]7([H])[C@@]([H])(O[H]) [C@]([H])(C([H])([H])[H])O6

Mol Log P

6.804300000000008

In Ch Ikey

GBWAHGYHGHPMFW-BQTRVIDISA-N

Tcm Name

水杨梅

Tcm Name2

SHUI YANG MEI II

Mol2 Path

/TCM_database/2003_3d_all/7238.mol2

Reference

651

Num Hdonors

Tcm Name En

Thinleaf Adina

Drug Likeness

0.218

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@]2(CC[C@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]7[C@@H]([C@@H]([C@@H](O6)C)O)OC(O7)(C)C)C)C)C2[C@H]1C)C(=O)O)C(=O)O

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C7C(C(C(O6)C)O)OC(O7)(C)C)C)C)C2C1C)C(=O)O)C(=O)O

Molecular Weight

672.420

Molecular Formula

C39H60O9

Molecular Formula

C39H60O9

Molecular Formula

C39H60O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.798

Quantitative Estimate Of Drug Likeness（Qed）

0.218