ITCMDBv1
IngredientID 9729

Aesculioside g

C54H84O22

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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
9729
Core Entity Id
13982
Source Entity Count
1
Preferred Name
Aesculioside g
Name En
Pubchem Id
56957743
Smiles Canonical
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Molecular Formula
C54H84O22
Molecular Weight
1085.2440
Inchikey
AYMDXDUYKXXDGX-RCBFHVEISA-N
Inchi
InChI=1S/C54H84O22/c1-11-23(2)45(68)76-42-43(69-24(3)58)54(22-57)26(18-49(42,4)5)25-12-13-30-51(8)16-15-32(50(6,7)29(51)14-17-52(30,9)53(25,10)19-31(54)59)72-48-41(75-47-37(64)35(62)33(60)27(20-55)70-47)39(38(65)40(74-48)44(66)67)73-46-36(63)34(61)28(21-56)71-46/h11-12,26-43,46-48,55-57,59-65H,13-22H2,1-10H3,(H,66,67)/b23-11+/t26-,27+,28-,29-,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,46-,47-,48+,51-,52+,53+,54-/m0/s1
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[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]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
Cas Id
Ob Score
Mol Logp
0.3456
Num H Donors
11
Num H Acceptors
21
Num Rotatable Bonds
13
Drug Likeness
0.0510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Aesculioside G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aesculioside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aesculioside g
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014765
Tcmid
38063
Pub Chem
56957743
Tcmbank
TCMBANKIN011565

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C54H84O22/c1-11-23(2)45(68)76-42-43(69-24(3)58)54(22-57)26(18-49(42,4)5)25-12-13-30-51(8)16-15-32(50(6,7)29(51)14-17-52(30,9)53(25,10)19-31(54)59)72-48-41(75-47-37(64)35(62)33(60)27(20-55)70-47)39(38(65)40(74-48)44(66)67)73-46-36(63)34(61)28(21-56)71-46/h11-12,26-43,46-48,55-57,59-65H,13-22H2,1-10H3,(H,66,67)/b23-11+/t26-,27+,28-,29-,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,46-,47-,48+,51-,52+,53+,54-/m0/s1
Mol Wt
1085.244
Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Mol Log P
0.3456000000000093
In Ch Ikey
AYMDXDUYKXXDGX-RCBFHVEISA-N
Num Hdonors
11
Drug Likeness
0.051
Num Hacceptors
21
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[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]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Molecular Formula
C54H84O22
Molecular Formula
C54H84O22
Num Rotatable Bonds
13