IngredientID 619

(23s)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopy-ranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-ene-15,24-dione

C64H102O33

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 619
Core Entity Id: 3881
Source Entity Count: 1
Preferred Name: (23s)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopy-ranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-ene-15,24-dione
Name En
Pubchem Id: 71473328
Smiles Canonical: CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3C(=O)CC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)C
Molecular Formula: C64H102O33
Molecular Weight: 1399.4870
Inchikey: LVTKYAFKMFTRRI-MWXYMTCISA-N
Inchi: InChI=1S/C64H102O33/c1-8-26(69)29-15-23(2)64(97-29)14-13-62(6)36-25(9-12-63(62,64)7)60(4)11-10-35(61(5,22-68)34(60)16-27(36)70)92-55-47(82)45(80)40(75)33(91-55)21-86-58-52(38(73)28(71)20-85-58)95-59-53(96-54-46(81)43(78)37(72)24(3)87-54)51(42(77)32(19-67)90-59)94-57-49(84)50(41(76)31(18-66)89-57)93-56-48(83)44(79)39(74)30(17-65)88-56/h23-24,28-35,37-59,65-68,71-84H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,35+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+/m1/s1
Isomeric Smiles: CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3C(=O)C[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C
Cas Id
Ob Score
Mol Logp: -6.6134
Num H Donors: 18
Num H Acceptors: 33
Num Rotatable Bonds: 19
Drug Likeness: 0.0570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(23s)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopy-ranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-ene-15,24-dione

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Role

preferred

Source

itcmdb_public

Preferred

Yes

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004160

Npass

NPC191531

Tcmid

7136

Pub Chem

71473328

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C64H102O33/c1-8-26(69)29-15-23(2)64(97-29)14-13-62(6)36-25(9-12-63(62,64)7)60(4)11-10-35(61(5,22-68)34(60)16-27(36)70)92-55-47(82)45(80)40(75)33(91-55)21-86-58-52(38(73)28(71)20-85-58)95-59-53(96-54-46(81)43(78)37(72)24(3)87-54)51(42(77)32(19-67)90-59)94-57-49(84)50(41(76)31(18-66)89-57)93-56-48(83)44(79)39(74)30(17-65)88-56/h23-24,28-35,37-59,65-68,71-84H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,35+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+/m1/s1

Mol Wt

1399.487000000001

Mol Log P

-6.613400000000013

In Ch Ikey

LVTKYAFKMFTRRI-MWXYMTCISA-N

Num Hdonors

Drug Likeness

0.057

Num Hacceptors

Isomeric Smiles

CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3C(=O)C[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C

Canonical Smiles

CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3C(=O)CC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)C

Molecular Formula

C64H102O33

Num Rotatable Bonds