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
- 26879
- Core Entity Id
- 33068
- Source Entity Count
- 1
- Preferred Name
- Mussaendoside r
- Name En
- Mussaendoside R
- Pubchem Id
- 101921682
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C42H68O14
- Molecular Weight
- 796.9920
- Inchikey
- COHPLOFYJSBXAX-IZXWATGGSA-N
- Inchi
- InChI=1S/C42H68O14/c1-20-10-15-42(36(51)56-35-32(50)30(48)28(46)23(19-44)54-35)17-16-39(5)21(33(42)41(20,7)52)8-9-25-38(4)13-12-26(37(2,3)24(38)11-14-40(25,39)6)55-34-31(49)29(47)27(45)22(18-43)53-34/h8,20,22-35,43-50,52H,9-19H2,1-7H3/t20-,22-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35+,38+,39-,40-,41-,42+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[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)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2871
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mussaendoside r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mussaendoside r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mussaendoside R
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036027
Npass
NPC23146
Tcmid
39930
Pub Chem
101921682
Tcmbank
TCMBANKIN018536
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H68O14/c1-20-10-15-42(36(51)56-35-32(50)30(48)28(46)23(19-44)54-35)17-16-39(5)21(33(42)41(20,7)52)8-9-25-38(4)13-12-26(37(2,3)24(38)11-14-40(25,39)6)55-34-31(49)29(47)27(45)22(18-43)53-34/h8,20,22-35,43-50,52H,9-19H2,1-7H3/t20-,22-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35+,38+,39-,40-,41-,42+/m1/s1
Mol Wt
796.9920000000004
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
1.287100000000001
In Ch Ikey
COHPLOFYJSBXAX-IZXWATGGSA-N
Num Hdonors
9
Drug Likeness
0.105
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[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)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Weight
797 g/mol
Molecular Formula
C42H68O14
Molecular Formula
C42H68O14
Num Rotatable Bonds
6