IngredientID 45982
(25R)-spirost-5-en-3b ,17a -diol-3-O-b -D-glucopyranosyl-(1-3)-[a -Lrhamnopyranosyl-(1-2)]-b -D-glucopyranoside
C45H72O18
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45982
- Core Entity Id
- 88993
- Source Entity Count
- 1
- Preferred Name
- (25R)-spirost-5-en-3b ,17a -diol-3-O-b -D-glucopyranosyl-(1-3)-[a -Lrhamnopyranosyl-(1-2)]-b -D-glucopyranoside
- Name En
- Pubchem Id
- 162868093
- Smiles Canonical
- C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C
- Molecular Formula
- C45H72O18
- Molecular Weight
- 901.0000
- Inchikey
- CECFADWCOVINPQ-MTTWUJAYSA-N
- Inchi
- InChI=1S/C45H72O18/c1-19-8-13-44(56-18-19)21(3)45(55)29(63-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,45)5)58-41-38(62-39-35(53)33(51)30(48)20(2)57-39)37(32(50)28(17-47)60-41)61-40-36(54)34(52)31(49)27(16-46)59-40/h6,19-21,23-41,46-55H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26+,27-,28+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 276.0000
- Molecular Volume
- 611.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(25R)-spirost-5-en-3b ,17a -diol-3-O-b -D-glucopyranosyl-(1-3)-[a -Lrhamnopyranosyl-(1-2)]-b -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25R)-spirost-5-en-3b ,17a -diol-3-O-b -D-glucopyranosyl-(1-3)-[a -Lrhamnopyranosyl-(1-2)]-b -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN020178
Etcm Ingredient
(25R)-spirost-5-en-3b ,17a -diol-3-O-b -D-glucopyranosyl-(1-3)-[a -Lrhamnopyranosyl-(1-2)]-b -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-516FD9CC15DBITX-INGREDIENT-CEC3A6D8E96E
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
Smiles
[C@@]1([H])(C([H])([H])[H])C([H])([H])O[C@@]2(O[C@]([H])(C([H])([H])[C@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H])([H])C([H])=C6[C@]5(C([H])([H])[H])C([H])([H])C([H])(
[H])[C@@]([H])(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]7([H])O[C@@]9([H])O[C@]([H])
(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])C6([H])[H])[C@]4(O[H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H]
37 Flag
37
C Count
45
N Count
0
O Count
18
P Count
0
S Count
0
Tcm Name
黄精
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/黄精/structure/(25R)-spirost-5-en-3b ,17a -diol-3-O-b -D-glucopyranosyl-(1-3)-[a -Lrhamnopyranosyl-(1-2)]-b -D-glucopyranoside.mol2
Tcm Name En
Solomonseal Rhizome
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
10
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Num H Acceptors
18
Molecular Weight
900.470
Molecular Volume
611
Molecular Weight
901
Molecular Formula
C45H72O18
Molecular Formula
C45H72O18
Num Rotatable Bonds
8
Molecular Polar Surface Area
276
Fda Maximum Daily Dose (Fdamdd)
0.038
Quantitative Estimate Of Drug Likeness（Qed）
0.135