Berberine Ursodeoxycholate
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
Molecular Identity
Berberine Ursodeoxycholate
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
PubChem CID: 137552085
2D Structure
Properties
C44H57NO8
Molecular Formula
727.90
Molecular Weight
g/mol
727.4084
Exact Mass
Da
121
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
1090
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCIsomeric SMILES
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCSynonyms(20)
Berberine ursodeoxycholate1868138-66-2VM8KQ3W8GMUNII-VM8KQ3W8GM9,10-dimethoxy-5,6-dihydro-2H,8H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-8-ylium 3alpha,7beta-dihydroxy-5beta-cholan-24-oateCholan-24-oic acid, 3,7-dihydroxy-, ion(1-), (3alpha,5beta,7beta)-, 5,6-dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium (1:1)9,10-dimethoxy-5,6-dihydro-2H,8H-(1,3)dioxolo(4,5-g)isoquinolino(3,2-a)isoquinolin-8-ylium 3alpha,7beta-dihydroxy-5beta-cholan-24-oateCholan-24-oic acid, 3,7-dihydroxy-, ion(1-), (3alpha,5beta,7beta)-, 5,6-dihydro-9,10-dimethoxybenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium (1:1)RefChem:119044HTD1801HTD-1801Berberine ursodeoxycholate (USAN)BERBERINE URSODEOXYCHOLATE [USAN](4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaeneUrsodeoxycholate de berberine
Data from PubChem (NCBI)
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Trials and conditions connected to Berberine Ursodeoxycholate
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