ITCMDBv1
IngredientID 32703

Scabiosaponin c

C70H114O35

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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
32703
Core Entity Id
39543
Source Entity Count
1
Preferred Name
Scabiosaponin c
Name En
Pubchem Id
21577275
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)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Formula
C70H114O35
Molecular Weight
1515.6470
Inchikey
UXJRCJIXBOHUFH-UIUIIMOQSA-N
Inchi
InChI=1S/C70H114O35/c1-26-38(74)55(103-58-49(85)43(79)33(24-93-58)99-59-51(87)46(82)40(76)30(21-72)97-59)54(90)62(95-26)104-56-44(80)34(101-60-52(88)47(83)41(77)31(22-73)98-60)25-94-63(56)102-37-12-13-67(6)35(66(37,4)5)11-14-69(8)36(67)10-9-27-28-19-65(2,3)15-17-70(28,18-16-68(27,69)7)64(91)105-61-53(89)48(84)42(78)32(100-61)23-92-57-50(86)45(81)39(75)29(20-71)96-57/h9,26,28-63,71-90H,10-25H2,1-8H3/t26-,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+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/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[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-6.2569
Num H Donors
20
Num H Acceptors
35
Num Rotatable Bonds
18
Drug Likeness
0.0340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Scabiosaponin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scabiosaponin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scabiosaponin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
华北蓝盆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA BEI LAN PEN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Huapei Scabious
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

华北蓝盆花HUA BEI LAN PEN HUAHuapei Scabious

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043262
Npass
NPC309822
Tcmid
19420
Pub Chem
21577275
Tcmbank
TCMBANKIN044961
Etcm Ingredient
Scabiosaponin C
Itcmdb Generated
ITX-INGREDIENT-641FFDCB4F70

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C70H114O35/c1-26-38(74)55(103-58-49(85)43(79)33(24-93-58)99-59-51(87)46(82)40(76)30(21-72)97-59)54(90)62(95-26)104-56-44(80)34(101-60-52(88)47(83)41(77)31(22-73)98-60)25-94-63(56)102-37-12-13-67(6)35(66(37,4)5)11-14-69(8)36(67)10-9-27-28-19-65(2,3)15-17-70(28,18-16-68(27,69)7)64(91)105-61-53(89)48(84)42(78)32(100-61)23-92-57-50(86)45(81)39(75)29(20-71)96-57/h9,26,28-63,71-90H,10-25H2,1-8H3/t26-,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+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/m0/s1
Mol Wt
1515.647000000002
Mol Log P
-6.256900000000007
In Ch Ikey
UXJRCJIXBOHUFH-UIUIIMOQSA-N
Tcm Name
华北蓝盆花
Tcm Name2
HUA BEI LAN PEN HUA
Mol2 Path
/TCM_database/2007_3d_all/19435.mol2
Reference
3021
Num Hdonors
20
Tcm Name En
Huapei Scabious
Drug Likeness
0.034
Num Hacceptors
35
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[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Weight
1514.710
Molecular Weight
1515.6 g/mol
Molecular Formula
C70H114O35
Molecular Formula
C70H114O35
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.034