ITCMDBv1
IngredientID 32709

Scabiosaponin i

C59H96O27

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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
32709
Core Entity Id
39549
Source Entity Count
1
Preferred Name
Scabiosaponin i
Name En
Pubchem Id
101731088
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Formula
C59H96O27
Molecular Weight
1237.3900
Inchikey
KKZXMLYSEGPOCJ-FRBNGQQASA-N
Inchi
InChI=1S/C59H96O27/c1-23-11-16-59(53(75)86-50-43(73)40(70)37(67)29(82-50)22-78-48-41(71)38(68)35(65)27(19-60)80-48)18-17-56(6)25(47(59)58(23,8)76)9-10-31-55(5)14-13-32(54(3,4)30(55)12-15-57(31,56)7)83-52-46(34(64)26(62)21-77-52)85-51-44(74)45(33(63)24(2)79-51)84-49-42(72)39(69)36(66)28(20-61)81-49/h9,23-24,26-52,60-74,76H,10-22H2,1-8H3/t23-,24+,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+,55+,56-,57-,58-,59+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[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
-3.5736
Num H Donors
16
Num H Acceptors
27
Num Rotatable Bonds
13
Drug Likeness
0.0480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Scabiosaponin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scabiosaponin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scabiosaponin i
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
HBIN043267
Tcmid
19425
Tcm Id
1155811559
Pub Chem
101731088
Tcmbank
TCMBANKIN049838
Etcm Ingredient
Scabiosaponin I
Itcmdb Generated
ITX-INGREDIENT-B5AA31D13692

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C59H96O27/c1-23-11-16-59(53(75)86-50-43(73)40(70)37(67)29(82-50)22-78-48-41(71)38(68)35(65)27(19-60)80-48)18-17-56(6)25(47(59)58(23,8)76)9-10-31-55(5)14-13-32(54(3,4)30(55)12-15-57(31,56)7)83-52-46(34(64)26(62)21-77-52)85-51-44(74)45(33(63)24(2)79-51)84-49-42(72)39(69)36(66)28(20-61)81-49/h9,23-24,26-52,60-74,76H,10-22H2,1-8H3/t23-,24+,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+,55+,56-,57-,58-,59+/m1/s1
Mol Wt
1237.390000000001
Mol Log P
-3.573599999999989
In Ch Ikey
KKZXMLYSEGPOCJ-FRBNGQQASA-N
Tcm Name
华北蓝盆花
Tcm Name2
HUA BEI LAN PEN HUA
Mol2 Path
/TCM_database/2007_3d_all/19440.mol2
Reference
3021
Num Hdonors
16
Tcm Name En
Huapei Scabious
Drug Likeness
0.048
Num Hacceptors
27
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Weight
1236.610
Molecular Weight
1237.4 g/mol
Molecular Formula
C59H96O27
Molecular Formula
C59H96O27
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.048