ITCMDBv1
IngredientID 47592

(2alpha,3alpha)-3-{[4-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid

C42H66O16

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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
47592
Core Entity Id
90603
Source Entity Count
1
Preferred Name
(2alpha,3alpha)-3-{[4-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid
Name En
Pubchem Id
162954012
Smiles Canonical
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1
Molecular Formula
C42H66O16
Molecular Weight
827.0000
Inchikey
ZMXKPCHQLHYTHY-NOVGEWGHSA-N
Inchi
InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.0000
Num H Donors
9
Num H Acceptors
16
Num Rotatable Bonds
9
Drug Likeness
Polar Surface Area
262.0000
Molecular Volume
563.0000
Alogp
1.0000

Names

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

Name
(2alpha,3alpha)-3-{[4-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2alpha,3alpha)-3-{[4-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN025642
Etcm Ingredient
(2alpha,3alpha)-3-{[4-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-BCEFF5B50603ITX-INGREDIENT-EBA9D3BECC69

Attributes

Merged source attributes and domain-specific metadata.

Alog P
1
Smiles
[C@]1([H])(O[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[H])=O)C([H])([H])C3([H])[ H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])([C@]([H])(O[H])[C@@]6([H])O[H])OC([H])([H])[C@@]6([H])O[C@@] ([H])([C@]([H])(O[H])[C@@]7([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]7([H])O[H]
37 Flag
37
C Count
42
N Count
0
O Count
16
P Count
0
S Count
0
Tcm Name
马齿苋
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/马齿苋/structure/(2alpha,3alpha)-3-{[4-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid.mol2
Tcm Name En
Portulaca oleracea
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
9
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
16
Molecular Weight
826.440
Molecular Volume
563
Molecular Weight
827
Molecular Formula
C42H66O16
Molecular Formula
C42H66O16
Num Rotatable Bonds
9
Molecular Polar Surface Area
262
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.092