IngredientID 5007
3-o-beta-lycotetraosyl 3beta-hydroxy-5alpha-pregn-16-en-20-one
C44H70O21
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
- 5007
- Core Entity Id
- 8756
- Source Entity Count
- 1
- Preferred Name
- 3-o-beta-lycotetraosyl 3beta-hydroxy-5alpha-pregn-16-en-20-one
- Name En
- Pubchem Id
- 11343587
- Smiles Canonical
- CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C
- Molecular Formula
- C44H70O21
- Molecular Weight
- 935.0230
- Inchikey
- SFXXKNRRGZAKBZ-OASMDILCSA-N
- Inchi
- InChI=1S/C44H70O21/c1-17(48)21-6-7-22-20-5-4-18-12-19(8-10-43(18,2)23(20)9-11-44(21,22)3)59-40-35(57)32(54)36(27(15-47)62-40)63-42-38(65-41-34(56)31(53)29(51)25(13-45)60-41)37(30(52)26(14-46)61-42)64-39-33(55)28(50)24(49)16-58-39/h6,18-20,22-42,45-47,49-57H,4-5,7-16H2,1-3H3/t18-,19-,20-,22-,23-,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39-,40+,41-,42-,43-,44+/m0/s1
- Isomeric Smiles
- CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- -3.5488
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-o-beta-lycotetraosyl 3beta-hydroxy-5alpha-pregn-16-en-20-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-beta-lycotetraosyl 3beta-hydroxy-5alpha-pregn-16-en-20-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009274
Tcmid
13235
Pub Chem
11343587
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H70O21/c1-17(48)21-6-7-22-20-5-4-18-12-19(8-10-43(18,2)23(20)9-11-44(21,22)3)59-40-35(57)32(54)36(27(15-47)62-40)63-42-38(65-41-34(56)31(53)29(51)25(13-45)60-41)37(30(52)26(14-46)61-42)64-39-33(55)28(50)24(49)16-58-39/h6,18-20,22-42,45-47,49-57H,4-5,7-16H2,1-3H3/t18-,19-,20-,22-,23-,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39-,40+,41-,42-,43-,44+/m0/s1
Mol Wt
935.0230000000008
Mol Log P
-3.548799999999985
In Ch Ikey
SFXXKNRRGZAKBZ-OASMDILCSA-N
Num Hdonors
12
Drug Likeness
0.084
Num Hacceptors
21
Isomeric Smiles
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C
Canonical Smiles
CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C
Molecular Formula
C44H70O21
Num Rotatable Bonds
12