ITCMDBv1
IngredientID 29169

Pastuchoside d

C59H96O26

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: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29169
Core Entity Id
35608
Source Entity Count
1
Preferred Name
Pastuchoside d
Name En
Pubchem Id
21577276
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
Molecular Formula
C59H96O26
Molecular Weight
1221.3910
Inchikey
HWPVSTHIDBJQHB-DXIYWVCDSA-N
Inchi
InChI=1S/C59H96O26/c1-24-34(62)39(67)44(72)49(78-24)84-47-38(66)30(82-50-45(73)41(69)36(64)28(21-61)80-50)23-77-52(47)83-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-46(74)42(70)37(65)29(81-51)22-76-48-43(71)40(68)35(63)27(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,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-,52-,56-,57+,58+,59-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.5444
Num H Donors
15
Num H Acceptors
26
Num Rotatable Bonds
13
Drug Likeness
0.0510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pastuchoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pastuchoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pastuchoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pastuchoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
689257-60-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
689257-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4168499
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4168499
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

689257-60-1CHEMBL4168499

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038912
Npass
NPC50478
Tcmid
16689
Pub Chem
21577276
Tcmbank
TCMBANKIN042777
Etcm Ingredient
Pastuchoside D
Itcmdb Generated
ITX-INGREDIENT-1322EE15B705

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C59H96O26/c1-24-34(62)39(67)44(72)49(78-24)84-47-38(66)30(82-50-45(73)41(69)36(64)28(21-61)80-50)23-77-52(47)83-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-46(74)42(70)37(65)29(81-51)22-76-48-43(71)40(68)35(63)27(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,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-,52-,56-,57+,58+,59-/m0/s1
Mol Wt
1221.391000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
Mol Log P
-2.544399999999991
In Ch Ikey
HWPVSTHIDBJQHB-DXIYWVCDSA-N
Mol2 Path
/TCM_database/2007_3d_all/16701.mol2
Reference
2543, 3021
Num Hdonors
15
Drug Likeness
0.051
Num Hacceptors
26
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL4168499689257-60-1
Molecular Weight
1220.620
Molecular Weight
1221.4 g/mol
Molecular Formula
C59H96O26
Molecular Formula
C59H96O26
Molecular Formula
C59H96O26
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.051