ITCMDBv1
IngredientID 32711

Scabiosaponin k

C64H104O31

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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
32711
Core Entity Id
39552
Source Entity Count
1
Preferred Name
Scabiosaponin k
Name En
Pubchem Id
101731090
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)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)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Formula
C64H104O31
Molecular Weight
1369.5050
Inchikey
WEMCBBYUJYFGFQ-ZFJOHTGVSA-N
Inchi
InChI=1S/C64H104O31/c1-24-35(68)49(93-53-44(77)40(73)30(23-86-53)90-54-46(79)42(75)38(71)28(20-66)89-54)48(81)56(87-24)94-50-36(69)26(67)21-84-57(50)92-33-12-13-61(6)31(60(33,4)5)11-14-63(8)32(61)10-9-25-34-51(82)59(2,3)15-17-64(34,18-16-62(25,63)7)58(83)95-55-47(80)43(76)39(72)29(91-55)22-85-52-45(78)41(74)37(70)27(19-65)88-52/h9,24,26-57,65-82H,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+,53-,54-,55-,56-,57-,61-,62+,63+,64-/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]6[C@@H](C(CC7)(C)C)O)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[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
-5.1103
Num H Donors
18
Num H Acceptors
31
Num Rotatable Bonds
15
Drug Likeness
0.0410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Scabiosaponin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scabiosaponin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scabiosaponin k
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
HBIN043269
Npass
NPC194782
Tcmid
19427
Pub Chem
101731090
Tcmbank
TCMBANKIN045718
Etcm Ingredient
Scabiosaponin K
Itcmdb Generated
ITX-INGREDIENT-B870863B2C49

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C64H104O31/c1-24-35(68)49(93-53-44(77)40(73)30(23-86-53)90-54-46(79)42(75)38(71)28(20-66)89-54)48(81)56(87-24)94-50-36(69)26(67)21-84-57(50)92-33-12-13-61(6)31(60(33,4)5)11-14-63(8)32(61)10-9-25-34-51(82)59(2,3)15-17-64(34,18-16-62(25,63)7)58(83)95-55-47(80)43(76)39(72)29(91-55)22-85-52-45(78)41(74)37(70)27(19-65)88-52/h9,24,26-57,65-82H,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+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1
Mol Wt
1369.505000000001
Mol Log P
-5.1103
In Ch Ikey
WEMCBBYUJYFGFQ-ZFJOHTGVSA-N
Tcm Name
华北蓝盆花
Tcm Name2
HUA BEI LAN PEN HUA
Mol2 Path
/TCM_database/2007_3d_all/19442.mol2
Reference
3021
Num Hdonors
18
Tcm Name En
Huapei Scabious
Drug Likeness
0.041
Num Hacceptors
31
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]6[C@@H](C(CC7)(C)C)O)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[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(C6C(C(CC7)(C)C)O)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)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Weight
1368.660
Molecular Weight
1369.5 g/mol
Molecular Formula
C64H104O31
Molecular Formula
C64H104O31
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.041