IngredientID 46790
(25R)-spirost-5-en-3b ,17a -diol-3-O-a -L-rhamnopyranosyl-(1-4)-a -L-rhamnopyranosyl-(1-4)-[a -L-rhamnopyranosyl-(1-2)]-b -D-glucopyranoside
C51H82O21
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46790
- Core Entity Id
- 89801
- Source Entity Count
- 1
- Preferred Name
- (25R)-spirost-5-en-3b ,17a -diol-3-O-a -L-rhamnopyranosyl-(1-4)-a -L-rhamnopyranosyl-(1-4)-[a -L-rhamnopyranosyl-(1-2)]-b -D-glucopyranoside
- Name En
- Pubchem Id
- 162999754
- 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]7O[C@H](C)[C@@H](O[C@H]8O[C@H](C)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[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
- C51H82O21
- Molecular Weight
- 1031.0000
- Inchikey
- FBFJAXUYHGSVFN-XFJOTXLTSA-N
- Inchi
- InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21-,22-,23-,24-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,49+,50-,51-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 11
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 315.0000
- Molecular Volume
- 685.0000
- 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-a -L-rhamnopyranosyl-(1-4)-a -L-rhamnopyranosyl-(1-4)-[a -L-rhamnopyranosyl-(1-2)]-b -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25R)-spirost-5-en-3b ,17a -diol-3-O-a -L-rhamnopyranosyl-(1-4)-a -L-rhamnopyranosyl-(1-4)-[a -L-rhamnopyranosyl-(1-2)]-b -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN023008
Etcm Ingredient
(25R)-spirost-5-en-3b ,17a -diol-3-O-a -L-rhamnopyranosyl-(1-4)-a -L-rhamnopyranosyl-(1-4)-[a -L-rhamnopyranosyl-(1-2)]-b -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-96B1FD778EB9ITX-INGREDIENT-D052BCE1C5DE
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[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([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])[
C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]7([H])O[C@@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([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
51
N Count
0
O Count
21
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-a -L-rhamnopyranosyl-(1-4)-a -L-rhamnopyranosyl-(1-4)-[a -L-rhamnopyranosyl-(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
11
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Num H Acceptors
21
Molecular Weight
1030.530
Molecular Volume
685
Molecular Weight
1031
Molecular Formula
C51H82O21
Molecular Formula
C51H82O21
Num Rotatable Bonds
9
Molecular Polar Surface Area
315
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.126