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
- 26878
- Core Entity Id
- 33067
- Source Entity Count
- 1
- Preferred Name
- Mussaendoside q
- Name En
- Pubchem Id
- 101682155
- Smiles Canonical
- CC1C(OC(=O)C1NC(=O)C(=CC=CC(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)CO)C)C)C
- Molecular Formula
- C60H95NO23
- Molecular Weight
- 1198.4040
- Inchikey
- AAGKUIHVUGOTOT-SAPSSQHOSA-N
- Inchi
- InChI=1S/C60H95NO23/c1-25(12-11-13-26(2)51(74)61-38-27(3)28(4)76-52(38)75)31-16-20-59(10)33-14-15-36-57(7,8)37(18-19-58(36,9)32(33)17-21-60(31,59)24-64)81-55-50(47(73)48(35(23-63)80-55)82-53-45(71)42(68)39(65)29(5)77-53)84-56-49(44(70)41(67)34(22-62)79-56)83-54-46(72)43(69)40(66)30(6)78-54/h11-13,25,27-31,34-50,53-56,62-73H,14-24H2,1-10H3,(H,61,74)/b12-11+,26-13+/t25-,27+,28-,29+,30+,31-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48-,49-,50-,53+,54+,55+,56+,58-,59+,60+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H](OC(=O)[C@H]1NC(=O)/C(=C/C=C/[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[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[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)CO)C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- -0.3742
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mussaendoside q
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mussaendoside q
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mussaendoside Q
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036026
Tcmid
39933
Pub Chem
101682155
Tcmbank
TCMBANKIN028751
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C60H95NO23/c1-25(12-11-13-26(2)51(74)61-38-27(3)28(4)76-52(38)75)31-16-20-59(10)33-14-15-36-57(7,8)37(18-19-58(36,9)32(33)17-21-60(31,59)24-64)81-55-50(47(73)48(35(23-63)80-55)82-53-45(71)42(68)39(65)29(5)77-53)84-56-49(44(70)41(67)34(22-62)79-56)83-54-46(72)43(69)40(66)30(6)78-54/h11-13,25,27-31,34-50,53-56,62-73H,14-24H2,1-10H3,(H,61,74)/b12-11+,26-13+/t25-,27+,28-,29+,30+,31-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48-,49-,50-,53+,54+,55+,56+,58-,59+,60+/m1/s1
Mol Wt
1198.404000000001
Smiles
CC1C(OC(=O)C1NC(=O)C(=CC=CC(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)CO)C)C)C
Mol Log P
-0.3741999999999881
In Ch Ikey
AAGKUIHVUGOTOT-SAPSSQHOSA-N
Num Hdonors
13
Drug Likeness
0.041
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@H](OC(=O)[C@H]1NC(=O)/C(=C/C=C/[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[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[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)CO)C)/C)C
Canonical Smiles
CC1C(OC(=O)C1NC(=O)C(=CC=CC(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)CO)C)C)C
Molecular Weight
1198.4 g/mol
Molecular Formula
C60H95NO23
Molecular Formula
C60H95NO23
Num Rotatable Bonds
16