ITCMDBv1
IngredientID 32708

Scabiosaponin h

C65H106O32

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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
32708
Core Entity Id
39548
Source Entity Count
1
Preferred Name
Scabiosaponin h
Name En
Pubchem Id
101731087
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)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Formula
C65H106O32
Molecular Weight
1399.5310
Inchikey
JLCCCJIGHPZGMX-LGKXIHMKSA-N
Inchi
InChI=1S/C65H106O32/c1-24-11-16-65(59(84)97-56-46(81)42(77)39(74)31(92-56)23-87-53-44(79)40(75)37(72)28(19-66)89-53)18-17-62(6)26(52(65)64(24,8)85)9-10-33-61(5)14-13-34(60(3,4)32(61)12-15-63(33,62)7)93-58-51(36(71)27(69)22-86-58)96-57-48(83)50(35(70)25(2)88-57)95-55-47(82)43(78)49(30(21-68)91-55)94-54-45(80)41(76)38(73)29(20-67)90-54/h9,24-25,27-58,66-83,85H,10-23H2,1-8H3/t24-,25+,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+,58+,61+,62-,63-,64-,65+/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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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
-5.7494
Num H Donors
19
Num H Acceptors
32
Num Rotatable Bonds
16
Drug Likeness
0.0390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Scabiosaponin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scabiosaponin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scabiosaponin h
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043266
Npass
NPC217860
Tcmid
19424
Pub Chem
101731087
Tcmbank
TCMBANKIN041040
Etcm Ingredient
Scabiosaponin H
Itcmdb Generated
ITX-INGREDIENT-7FCE0E47082D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C65H106O32/c1-24-11-16-65(59(84)97-56-46(81)42(77)39(74)31(92-56)23-87-53-44(79)40(75)37(72)28(19-66)89-53)18-17-62(6)26(52(65)64(24,8)85)9-10-33-61(5)14-13-34(60(3,4)32(61)12-15-63(33,62)7)93-58-51(36(71)27(69)22-86-58)96-57-48(83)50(35(70)25(2)88-57)95-55-47(82)43(78)49(30(21-68)91-55)94-54-45(80)41(76)38(73)29(20-67)90-54/h9,24-25,27-58,66-83,85H,10-23H2,1-8H3/t24-,25+,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+,58+,61+,62-,63-,64-,65+/m1/s1
Mol Wt
1399.531000000001
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)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Mol Log P
-5.7494
In Ch Ikey
JLCCCJIGHPZGMX-LGKXIHMKSA-N
Mol2 Path
/TCM_database/2007_3d_all/19439.mol2
Reference
3021
Num Hdonors
19
Drug Likeness
0.039
Num Hacceptors
32
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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Weight
1398.670
Molecular Weight
1399.5 g/mol
Molecular Formula
C65H106O32
Molecular Formula
C65H106O32
Molecular Formula
C65H106O32
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.039