ITCMDBv1
IngredientID 32704

Scabiosaponin e

C58H94O25

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Relationship Network

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

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32704
Core Entity Id
39544
Source Entity Count
1
Preferred Name
Scabiosaponin e
Name En
Pubchem Id
21577277
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)O)O)O)OC1C(C(C(CO1)O)O)O)O
Molecular Formula
C58H94O25
Molecular Weight
1191.3650
Inchikey
BGKLFKHHSFCDKC-WMRAFNHZSA-N
Inchi
InChI=1S/C58H94O25/c1-24-34(62)45(81-48-41(69)35(63)27(60)21-74-48)44(72)50(77-24)82-46-36(64)28(61)22-75-51(46)80-33-12-13-55(6)31(54(33,4)5)11-14-57(8)32(55)10-9-25-26-19-53(2,3)15-17-58(26,18-16-56(25,57)7)52(73)83-49-43(71)40(68)38(66)30(79-49)23-76-47-42(70)39(67)37(65)29(20-59)78-47/h9,24,26-51,59-72H,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-,55-,56+,57+,58-/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)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.9053
Num H Donors
14
Num H Acceptors
25
Num Rotatable Bonds
12
Drug Likeness
0.0580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Scabiosaponin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scabiosaponin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scabiosaponin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL451064
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451064
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL451064

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043263
Npass
NPC123199
Tcmid
19421
Tcm Id
1155211553
Pub Chem
21577277
Tcmbank
TCMBANKIN038221
Etcm Ingredient
Scabiosaponin E
Itcmdb Generated
ITX-INGREDIENT-63EF8A9959EC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C58H94O25/c1-24-34(62)45(81-48-41(69)35(63)27(60)21-74-48)44(72)50(77-24)82-46-36(64)28(61)22-75-51(46)80-33-12-13-55(6)31(54(33,4)5)11-14-57(8)32(55)10-9-25-26-19-53(2,3)15-17-58(26,18-16-56(25,57)7)52(73)83-49-43(71)40(68)38(66)30(79-49)23-76-47-42(70)39(67)37(65)29(20-59)78-47/h9,24,26-51,59-72H,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-,55-,56+,57+,58-/m0/s1
Mol Wt
1191.365000000001
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)O)O)O)OC1C(C(C(CO1)O)O)O)O
Mol Log P
-1.905299999999988
In Ch Ikey
BGKLFKHHSFCDKC-WMRAFNHZSA-N
Mol2 Path
/TCM_database/2007_3d_all/19436.mol2
Reference
3021
Num Hdonors
14
Drug Likeness
0.058
Num Hacceptors
25
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)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)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)O)O)O)OC1C(C(C(CO1)O)O)O)O
Herb Alias Names
CHEMBL451064
Molecular Weight
1190.610
Molecular Weight
1191.3 g/mol
Molecular Formula
C58H94O25
Molecular Formula
C58H94O25
Molecular Formula
C58H94O25
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.058