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
- 45596
- Core Entity Id
- 88607
- Source Entity Count
- 1
- Preferred Name
- 28-O-(beta-D-glucopyranosyl) esculentoside R
- Name En
- Pubchem Id
- 101920413
- Smiles Canonical
- COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
- Molecular Formula
- C54H86O24
- Molecular Weight
- 1119.0000
- Inchikey
- GAAOCKGKSCTHHU-RTPXCVOISA-N
- Inchi
- InChI=1S/C54H86O24/c1-23-32(59)36(63)39(66)43(72-23)76-42-38(65)35(62)28(20-56)74-46(42)77-41-33(60)26(58)21-71-45(41)75-31-11-12-50(3)29(51(31,4)22-57)10-13-53(6)30(50)9-8-24-25-18-49(2,47(68)70-7)14-16-54(25,17-15-52(24,53)5)48(69)78-44-40(67)37(64)34(61)27(19-55)73-44/h8,23,25-46,55-67H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51-,52+,53+,54-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0000
- Num H Donors
- 13
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 14
- Drug Likeness
- Polar Surface Area
- 380.0000
- Molecular Volume
- 748.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
28-O-(beta-D-glucopyranosyl) esculentoside R
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
28-O-(beta-D-glucopyranosyl) esculentoside R
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN018922
Etcm Ingredient
28-O-(beta-D-glucopyranosyl) esculentoside R
Itcmdb Generated
ITX-INGREDIENT-2C055002E42AITX-INGREDIENT-62A9A66BDB52
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])[C@](C(OC([H])([H])[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[C@]([H])(O[C@]([H])(C([H])
([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1(
[H])O[C@]([H])(OC([H])([H])[C@@]7([H])O[H])[C@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@]([H])(O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]9([H])O[H])[C@]([H])(O[H])[C@]9([H])O[H])
[C@@]8([H])O[H])[C@@]7([H])O[H]
37 Flag
37
C Count
54
N Count
0
O Count
24
P Count
0
S Count
0
Tcm Name
商陆
Tcm Name2
Phytolacca Americana
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/商陆/Phytolacca Americana/structure/28-O-(beta-D-glucopyranosyl) esculentoside R.mol2
Tcm Name En
Pokeberry root
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Num H Donors
13
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Num H Acceptors
24
Molecular Weight
1118.550
Molecular Volume
748
Molecular Weight
1119
Molecular Formula
C54H86O24
Molecular Formula
C54H86O24
Num Rotatable Bonds
14
Molecular Polar Surface Area
380
Fda Maximum Daily Dose (Fdamdd)
0.603
Quantitative Estimate Of Drug Likeness（Qed）
0.056