ITCMDBv1
IngredientID 16808

Desacylescin ii

C49H78O22

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16808
Core Entity Id
21851
Source Entity Count
1
Preferred Name
Desacylescin ii
Name En
Pubchem Id
100978488
Smiles Canonical
CC(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)O)CO)(C)C)O
Molecular Formula
C49H78O22
Molecular Weight
1019.1410
Inchikey
DBKRRTGVEKOFLP-IBAYEAFPSA-N
Inchi
InChI=1S/C49H78O22/c1-20(53)66-39-38(62)44(2,3)14-22-21-8-9-26-45(4)12-11-28(46(5,18-51)25(45)10-13-47(26,6)48(21,7)15-27(55)49(22,39)19-52)68-43-36(70-41-32(59)29(56)23(54)17-65-41)34(61)35(37(71-43)40(63)64)69-42-33(60)31(58)30(57)24(16-50)67-42/h8,22-39,41-43,50-52,54-62H,9-19H2,1-7H3,(H,63,64)/t22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+,37-,38-,39-,41-,42-,43+,45-,46+,47+,48+,49-/m0/s1
Isomeric Smiles
CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)O)CO)(C)C)O
Cas Id
Ob Score
Mol Logp
-2.1991
Num H Donors
13
Num H Acceptors
21
Num Rotatable Bonds
11
Drug Likeness
0.0590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Desacylescin II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Desacylescin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desacylescin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023442
Npass
NPC26956
Tcmid
38066
Pub Chem
100978488
Tcmbank
TCMBANKIN012568

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C49H78O22/c1-20(53)66-39-38(62)44(2,3)14-22-21-8-9-26-45(4)12-11-28(46(5,18-51)25(45)10-13-47(26,6)48(21,7)15-27(55)49(22,39)19-52)68-43-36(70-41-32(59)29(56)23(54)17-65-41)34(61)35(37(71-43)40(63)64)69-42-33(60)31(58)30(57)24(16-50)67-42/h8,22-39,41-43,50-52,54-62H,9-19H2,1-7H3,(H,63,64)/t22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+,37-,38-,39-,41-,42-,43+,45-,46+,47+,48+,49-/m0/s1
Mol Wt
1019.141000000001
Smiles
CC(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)O)CO)(C)C)O
Mol Log P
-2.199099999999986
In Ch Ikey
DBKRRTGVEKOFLP-IBAYEAFPSA-N
Num Hdonors
13
Drug Likeness
0.059
Num Hacceptors
21
Isomeric Smiles
CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)O)CO)(C)C)O
Canonical Smiles
CC(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)O)CO)(C)C)O
Molecular Weight
1019.1 g/mol
Molecular Formula
C49H78O22
Molecular Formula
C49H78O22
Num Rotatable Bonds
11