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
- 26880
- Core Entity Id
- 33069
- Source Entity Count
- 1
- Preferred Name
- Mussaendoside u
- Name En
- Pubchem Id
- 101712532
- Smiles Canonical
- CC1C(OC(=O)C1NC(=O)C(=CC=CC(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)C
- Molecular Formula
- C72H115NO32
- Molecular Weight
- 1506.6870
- Inchikey
- SWDLROQBTZGBCL-VBYSRLNSSA-N
- Inchi
- InChI=1S/C72H115NO32/c1-27(12-11-13-28(2)60(91)73-41-29(3)30(4)94-61(41)92)33-16-18-70(10)39-15-14-38-68(7,8)40(17-19-71(38)26-72(39,71)21-20-69(33,70)9)101-66-59(55(90)56(36(24-76)99-66)102-62-52(87)47(82)42(77)31(5)95-62)105-67-58(104-63-53(88)48(83)43(78)32(6)96-63)51(86)46(81)37(100-67)25-93-65-57(50(85)45(80)35(23-75)98-65)103-64-54(89)49(84)44(79)34(22-74)97-64/h11-13,27,29-59,62-67,74-90H,14-26H2,1-10H3,(H,73,91)/b12-11+,28-13+/t27-,29?,30?,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41?,42+,43+,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,62+,63+,64+,65-,66+,67+,69-,70+,71-,72+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O[C@H]7CC[C@]89C[C@]81CC[C@@]2([C@H](CC[C@]2([C@@H]1CC[C@H]9C7(C)C)C)[C@H](C)/C=C/C=C(\C)/C(=O)NC1C(C(OC1=O)C)C)C)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.0084
- Num H Donors
- 18
- Num H Acceptors
- 32
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.0230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mussaendoside u
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mussaendoside u
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mussaendoside U
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036028
Tcmid
39935
Pub Chem
101712532
Tcmbank
TCMBANKIN006272
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C72H115NO32/c1-27(12-11-13-28(2)60(91)73-41-29(3)30(4)94-61(41)92)33-16-18-70(10)39-15-14-38-68(7,8)40(17-19-71(38)26-72(39,71)21-20-69(33,70)9)101-66-59(55(90)56(36(24-76)99-66)102-62-52(87)47(82)42(77)31(5)95-62)105-67-58(104-63-53(88)48(83)43(78)32(6)96-63)51(86)46(81)37(100-67)25-93-65-57(50(85)45(80)35(23-75)98-65)103-64-54(89)49(84)44(79)34(22-74)97-64/h11-13,27,29-59,62-67,74-90H,14-26H2,1-10H3,(H,73,91)/b12-11+,28-13+/t27-,29?,30?,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41?,42+,43+,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,62+,63+,64+,65-,66+,67+,69-,70+,71-,72+/m1/s1
Mol Wt
1506.687
Smiles
CC1C(OC(=O)C1NC(=O)C(=CC=CC(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)C
Mol Log P
-4.008400000000034
In Ch Ikey
SWDLROQBTZGBCL-VBYSRLNSSA-N
Num Hdonors
18
Drug Likeness
0.023
Num Hacceptors
32
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O[C@H]7CC[C@]89C[C@]81CC[C@@]2([C@H](CC[C@]2([C@@H]1CC[C@H]9C7(C)C)C)[C@H](C)/C=C/C=C(\C)/C(=O)NC1C(C(OC1=O)C)C)C)CO)O)O)O
Canonical Smiles
CC1C(OC(=O)C1NC(=O)C(=CC=CC(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)C
Molecular Weight
1506.7 g/mol
Molecular Formula
C72H115NO32
Molecular Formula
C72H115NO32
Num Rotatable Bonds
21