ITCMDBv1
IngredientID 33894

Stelmatotriterpenoside e

C48H78O20

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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: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33894
Core Entity Id
40871
Source Entity Count
1
Preferred Name
Stelmatotriterpenoside e
Name En
Pubchem Id
101239141
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
Molecular Formula
C48H78O20
Molecular Weight
975.1320
Inchikey
UAUGNOZZMKTWJB-RQCWFEANSA-N
Inchi
InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-41-37(61)34(58)31(55)26(66-41)19-63-39-35(59)32(56)29(53)24(17-49)64-39)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(52)38(45(4,20-51)27(44)9-10-47(28,46)6)67-40-36(60)33(57)30(54)25(18-50)65-40/h7,22-41,49-61H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C
Cas Id
Ob Score
Mol Logp
-1.9163
Num H Donors
13
Num H Acceptors
20
Num Rotatable Bonds
10
Drug Likeness
0.0640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Stelmatotriterpenoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stelmatotriterpenoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
stelmatotriterpenoside e
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044754
Npass
NPC179334
Tcmid
20271
Pub Chem
101239141
Tcmbank
TCMBANKIN040316

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-41-37(61)34(58)31(55)26(66-41)19-63-39-35(59)32(56)29(53)24(17-49)64-39)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(52)38(45(4,20-51)27(44)9-10-47(28,46)6)67-40-36(60)33(57)30(54)25(18-50)65-40/h7,22-41,49-61H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
Mol Wt
975.1320000000006
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
Mol Log P
-1.916299999999989
In Ch Ikey
UAUGNOZZMKTWJB-RQCWFEANSA-N
Mol2 Path
/TCM_database/2007_3d_all/20287.mol2
Reference
4340
Num Hdonors
13
Drug Likeness
0.064
Num Hacceptors
20
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
Molecular Weight
975.1 g/mol
Molecular Formula
C48H78O20
Molecular Formula
C48H78O20
Num Rotatable Bonds
10