ITCMDBv1
IngredientID 15049

Commersonine

C51H85NO21

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15049
Core Entity Id
19892
Source Entity Count
1
Preferred Name
Commersonine
Name En
Pubchem Id
185997
Smiles Canonical
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C
Molecular Formula
C51H85NO21
Molecular Weight
1048.2270
Inchikey
JNFOOEMBPCLHEP-NLRYXJPGSA-N
Inchi
InChI=1S/C51H85NO21/c1-20-5-8-27-21(2)33-28(52(27)15-20)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,33)4)66-46-42(65)39(62)43(32(19-56)70-46)71-49-45(73-48-41(64)38(61)35(58)30(17-54)68-48)44(36(59)31(18-55)69-49)72-47-40(63)37(60)34(57)29(16-53)67-47/h20-49,53-65H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,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-/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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)O)O)C)C)C
Cas Id
Ob Score
Mol Logp
-2.9683
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
12
Drug Likeness
0.0870
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Commersonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Commersonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
commersonine
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021306
Npass
NPC139722
Tcmid
3942
Tcm Id
21960219615527
Pub Chem
185997
Tcmbank
TCMBANKIN031189

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H85NO21/c1-20-5-8-27-21(2)33-28(52(27)15-20)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,33)4)66-46-42(65)39(62)43(32(19-56)70-46)71-49-45(73-48-41(64)38(61)35(58)30(17-54)68-48)44(36(59)31(18-55)69-49)72-47-40(63)37(60)34(57)29(16-53)67-47/h20-49,53-65H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,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-/m0/s1
Mol Wt
1048.227000000001
Smiles
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C
Mol Log P
-2.968299999999986
In Ch Ikey
JNFOOEMBPCLHEP-NLRYXJPGSA-N
Num Hdonors
13
Drug Likeness
0.087
Num Hacceptors
22
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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)O)O)C)C)C
Canonical Smiles
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C
Molecular Weight
1048.2 g/mol
Molecular Formula
C51H85NO21
Molecular Formula
C51H85NO21
Num Rotatable Bonds
12