IngredientID 5000
3-o-beta-d-xylopyranosyl-25-o-beta-d-glucopyra-nosyl cycloastragenol
C41H68O14
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5000
- Core Entity Id
- 8749
- Source Entity Count
- 1
- Preferred Name
- 3-o-beta-d-xylopyranosyl-25-o-beta-d-glucopyra-nosyl cycloastragenol
- Name En
- Pubchem Id
- 124708541
- Smiles Canonical
- CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C
- Molecular Formula
- C41H68O14
- Molecular Weight
- 784.9810
- Inchikey
- QMNWISYXSJWHRY-IZPZSTDWSA-N
- Inchi
- InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@]34C[C@@]35CC[C@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7241
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-o-beta-d-xylopyranosyl-25-o-beta-d-glucopyra-nosyl cycloastragenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-beta-d-xylopyranosyl-25-o-beta-d-glucopyra-nosyl cycloastragenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009264
Tcmid
22808
Pub Chem
124708541
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1
Mol Wt
784.9810000000006
Mol Log P
0.7241000000000035
In Ch Ikey
QMNWISYXSJWHRY-IZPZSTDWSA-N
Num Hdonors
9
Drug Likeness
0.162
Num Hacceptors
14
Isomeric Smiles
C[C@]12CC[C@@]34C[C@@]35CC[C@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
Canonical Smiles
CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C
Molecular Formula
C41H68O14
Num Rotatable Bonds
7