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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11209
- Core Entity Id
- 15624
- Source Entity Count
- 1
- Preferred Name
- Aradecoside d
- Name En
- Pubchem Id
- 101427063
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
- Molecular Formula
- C59H96O27
- Molecular Weight
- 1237.3900
- Inchikey
- PKQRJFFFDSGEIQ-PLQUDNBZSA-N
- Inchi
- InChI=1S/C59H96O27/c1-54(2)14-16-59(53(76)86-51-45(75)41(71)37(67)30(82-51)23-78-48-42(72)38(68)34(64)27(19-60)79-48)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)83-52-47(85-50-44(74)40(70)36(66)29(21-62)81-50)46(26(63)22-77-52)84-49-43(73)39(69)35(65)28(20-61)80-49/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26-,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/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)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.5720
- Num H Donors
- 16
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aradecoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aradecoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aradecoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016576
Npass
NPC296759
Tcmid
1601
Pub Chem
101427063
Tcmbank
TCMBANKIN047782
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H96O27/c1-54(2)14-16-59(53(76)86-51-45(75)41(71)37(67)30(82-51)23-78-48-42(72)38(68)34(64)27(19-60)79-48)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)83-52-47(85-50-44(74)40(70)36(66)29(21-62)81-50)46(26(63)22-77-52)84-49-43(73)39(69)35(65)28(20-61)80-49/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26-,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
Mol Wt
1237.390000000001
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
Mol Log P
-3.571999999999988
In Ch Ikey
PKQRJFFFDSGEIQ-PLQUDNBZSA-N
Mol2 Path
/TCM_database/2007_3d_all/01601.mol2
Reference
4880
Num Hdonors
16
Drug Likeness
0.045
Num Hacceptors
27
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)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
Molecular Weight
1237.4 g/mol
Molecular Formula
C59H96O27
Molecular Formula
C59H96O27
Num Rotatable Bonds
14