ITCMDBv1
IngredientID 21113

Hederoside i

C54H88O24

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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
21113
Core Entity Id
26654
Source Entity Count
1
Preferred Name
Hederoside i
Name En
Pubchem Id
101593564
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
Molecular Formula
C54H88O24
Molecular Weight
1121.2740
Inchikey
VKICMPRVQHZPRV-RTCRAJIBSA-N
Inchi
InChI=1S/C54H88O24/c1-49(2)13-15-54(48(70)78-46-42(69)38(65)35(62)28(75-46)21-71-44-40(67)36(63)32(59)25(18-55)72-44)16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(51(4,22-58)29(50)9-12-53(30,52)6)76-47-43(39(66)34(61)27(20-57)74-47)77-45-41(68)37(64)33(60)26(19-56)73-45/h7,24-47,55-69H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(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)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-3.0629
Num H Donors
15
Num H Acceptors
24
Num Rotatable Bonds
13
Drug Likeness
0.0490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hederoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hederoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hederoside I
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028905
Npass
NPC199888
Tcmid
32359
Pub Chem
101593564
Tcmbank
TCMBANKIN010413

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C54H88O24/c1-49(2)13-15-54(48(70)78-46-42(69)38(65)35(62)28(75-46)21-71-44-40(67)36(63)32(59)25(18-55)72-44)16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(51(4,22-58)29(50)9-12-53(30,52)6)76-47-43(39(66)34(61)27(20-57)74-47)77-45-41(68)37(64)33(60)26(19-56)73-45/h7,24-47,55-69H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1
Mol Wt
1121.274000000001
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
Mol Log P
-3.062899999999983
In Ch Ikey
VKICMPRVQHZPRV-RTCRAJIBSA-N
Num Hdonors
15
Drug Likeness
0.049
Num Hacceptors
24
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(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)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
Molecular Weight
1121.3 g/mol
Molecular Formula
C54H88O24
Molecular Formula
C54H88O24
Num Rotatable Bonds
13