IngredientID 41984
(23S)-17α,23-Epoxy-29-hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→6)-β-D-glucopy-ranosyl)oxy]-27-norlanost-8-ene-15,24-dione
C64H102O33
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41984
- Core Entity Id
- 84995
- Source Entity Count
- 1
- Preferred Name
- (23S)-17α,23-Epoxy-29-hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→6)-β-D-glucopy-ranosyl)oxy]-27-norlanost-8-ene-15,24-dione
- Name En
- Pubchem Id
- 78079634
- Smiles Canonical
- CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(OC3OC(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(O)C(O)C3O)C(C)(CO)C2CC4=O)O1
- Molecular Formula
- C64H102O33
- Molecular Weight
- 1398.6300
- Inchikey
- LVTKYAFKMFTRRI-UHFFFAOYSA-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
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -6.0000
- Num H Donors
- 18
- Num H Acceptors
- 33
- Num Rotatable Bonds
- 19
- Drug Likeness
- Polar Surface Area
- 518.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(23S)-17α,23-Epoxy-29-hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→6)-β-D-glucopy-ranosyl)oxy]-27-norlanost-8-ene-15,24-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(23S)-17α,23-Epoxy-29-hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→6)-β-D-glucopy-ranosyl)oxy]-27-norlanost-8-ene-15,24-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006391TCMBANKIN030552
Etcm Ingredient
(23S)-17α,23-Epoxy-29-hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→6)-β-D-glucopy-ranosyl)oxy]-27-norlanost-8-ene-15,24-dione
Itcmdb Generated
ITX-INGREDIENT-C1BE1AAA7563ITX-INGREDIENT-C8B9BC5BA9DA
Attributes
Merged source attributes and domain-specific metadata.
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
Tcm Name
雪光花
Tcm Name2
XUE GUANG HUA
Mol2 Path
/TCM_database/2007_3d_all/07137.mol2
Reference
4308
Tcm Name En
Glory-of-the-snow
Molecular Weight
1398.630
Molecular Formula
C64H102O33
Molecular Formula
C64H102O33
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.053