ITCMDBv1
IngredientID 45165

1-O-(beta-D-glucopyranosyloxy)-(2S,3R,4E,8Z)-2-[(2'R)-2-hydroxynonadecanoylamino]-4,13-nonadecene-3-diol

C44H83NO9

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
45165
Core Entity Id
88176
Source Entity Count
1
Preferred Name
1-O-(beta-D-glucopyranosyloxy)-(2S,3R,4E,8Z)-2-[(2'R)-2-hydroxynonadecanoylamino]-4,13-nonadecene-3-diol
Name En
Pubchem Id
162920670
Smiles Canonical
CCCCC/C=C\CCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCC
Molecular Formula
C44H83NO9
Molecular Weight
770.0000
Inchikey
VCFUQALXQWHRFB-HFZUDJDKSA-N
Inchi
InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,30,32,36-42,44,46-51H,3-11,13,15-29,31,33-35H2,1-2H3,(H,45,52)/b14-12-,32-30+/t36-,37+,38-,39+,40+,41-,42+,44+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
10.0000
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
36
Drug Likeness
Polar Surface Area
169.0000
Molecular Volume
581.0000
Alogp
10.0000

Names

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

Name
1-O-(beta-D-glucopyranosyloxy)-(2S,3R,4E,8Z)-2-[(2'R)-2-hydroxynonadecanoylamino]-4,13-nonadecene-3-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-O-(beta-D-glucopyranosyloxy)-(2S,3R,4E,8Z)-2-[(2'R)-2-hydroxynonadecanoylamino]-4,13-nonadecene-3-diol
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN017549
Etcm Ingredient
1-O-(beta-D-glucopyranosyloxy)-(2S,3R,4E,8Z)-2-[(2'R)-2-hydroxynonadecanoylamino]-4,13-nonadecene-3-diol
Itcmdb Generated
ITX-INGREDIENT-35AA67E96CCBITX-INGREDIENT-F7D4B5170202

Attributes

Merged source attributes and domain-specific metadata.

Alog P
10
Smiles
[C@@]1(O[H])([H])[C@@]([H])(C([H])([H])O[H])O[C@](OC([H])([H])[C@]([H])(N([H])C([C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H] )([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)[C@]([H])(O[H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C( [H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([H])[C@@](O[H])([H])[C@@]1([H])O[H]
37 Flag
37
C Count
44
N Count
1
O Count
9
P Count
0
S Count
0
Tcm Name
蒲黄
Tcm Name2
Typha angustifolia
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/蒲黄/Typha angustifolia/Structure/1-O-(beta-D-glucopyranosyloxy)-(2S,3R,4E,8Z)-2-[(2'R)-2-hydroxynonadecanoylamino]-4,13-nonadecene-3-diol.mol2
Tcm Name En
PU HUANG
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Num H Donors
7
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Num H Acceptors
9
Molecular Weight
769.610
Molecular Volume
581
Molecular Weight
770
Molecular Formula
C44H83NO9
Molecular Formula
C44H83NO9
Num Rotatable Bonds
36
Molecular Polar Surface Area
169
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.025