ITCMDBv1
IngredientID 13705

Capilliposide c

C58H96O28

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13705
Core Entity Id
18404
Source Entity Count
1
Preferred Name
Capilliposide c
Name En
Pubchem Id
11542703
Smiles Canonical
CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)OC7C(C(C(C(O7)CO)O)O)O)C(O4)O)O)C)C)(C)C)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
Molecular Formula
C58H96O28
Molecular Weight
1241.3780
Inchikey
UDBADKBPGCLKSD-JDYJTZFISA-N
Inchi
InChI=1S/C58H96O28/c1-52(2)14-29-57-13-9-28-54(5)11-10-31(53(3,4)27(54)8-12-55(28,6)56(57,7)15-30(63)58(29,51(75)86-57)32(16-52)83-47-42(73)38(69)34(65)23(17-59)78-47)82-49-44(85-48-43(74)39(70)35(66)24(18-60)79-48)37(68)26(21-77-49)81-50-45(40(71)36(67)25(19-61)80-50)84-46-41(72)33(64)22(62)20-76-46/h22-51,59-75H,8-21H2,1-7H3/t22-,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+,54+,55-,56+,57+,58-/m1/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(C[C@@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)[C@H](O5)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)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
-4.9591
Num H Donors
17
Num H Acceptors
28
Num Rotatable Bonds
13
Drug Likeness
0.0770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Capilliposide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capilliposide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Capilliposide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capilliposide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
细梗香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI GENG XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairydtalk Loosestrife
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

细梗香草XI GENG XIANG CAOHairydtalk Loosestrife

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019666
Npass
NPC250483
Tcmid
3127
Pub Chem
11542703
Tcmbank
TCMBANKIN050410
Etcm Ingredient
Capilliposide C
Itcmdb Generated
ITX-INGREDIENT-93CD87416E68

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C58H96O28/c1-52(2)14-29-57-13-9-28-54(5)11-10-31(53(3,4)27(54)8-12-55(28,6)56(57,7)15-30(63)58(29,51(75)86-57)32(16-52)83-47-42(73)38(69)34(65)23(17-59)78-47)82-49-44(85-48-43(74)39(70)35(66)24(18-60)79-48)37(68)26(21-77-49)81-50-45(40(71)36(67)25(19-61)80-50)84-46-41(72)33(64)22(62)20-76-46/h22-51,59-75H,8-21H2,1-7H3/t22-,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+,54+,55-,56+,57+,58-/m1/s1
Mol Wt
1241.378000000001
Mol Log P
-4.959099999999992
In Ch Ikey
UDBADKBPGCLKSD-JDYJTZFISA-N
Tcm Name
细梗香草
Tcm Name2
XI GENG XIANG CAO
Mol2 Path
/TCM_database/2007_3d_all/03127.mol2
Reference
2175
Num Hdonors
17
Tcm Name En
Hairydtalk Loosestrife
Drug Likeness
0.077
Num Hacceptors
28
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(C[C@@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)[C@H](O5)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)OC7C(C(C(C(O7)CO)O)O)O)C(O4)O)O)C)C)(C)C)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
Molecular Weight
1240.610
Molecular Weight
1241.4 g/mol
Molecular Formula
C58H96O28
Molecular Formula
C58H96O28
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.992
Quantitative Estimate Of Drug Likeness（Qed）
0.077