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
- 13703
- Core Entity Id
- 18402
- Source Entity Count
- 1
- Preferred Name
- Capilliposide a
- Name En
- Pubchem Id
- 11578975
- Smiles Canonical
- CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)O)C(O4)O)O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
- Molecular Formula
- C52H86O23
- Molecular Weight
- 1079.2370
- Inchikey
- OQQABMONOLWXGW-RRQZUFKGSA-N
- Inchi
- InChI=1S/C52H86O23/c1-46(2)14-27-51-13-9-26-48(5)11-10-30(47(3,4)25(48)8-12-49(26,6)50(51,7)16-29(57)52(27,28(56)15-46)45(66)75-51)72-43-39(74-42-38(65)35(62)32(59)22(17-53)69-42)34(61)24(20-68-43)71-44-40(36(63)33(60)23(18-54)70-44)73-41-37(64)31(58)21(55)19-67-41/h21-45,53-66H,8-20H2,1-7H3/t21-,22-,23-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,48+,49-,50+,51+,52+/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)C)[C@H](O5)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)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](CO9)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
- -2.7833
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capilliposide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capilliposide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capilliposide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
capilliposide a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019664
Npass
NPC93722
Tcmid
3125
Pub Chem
11578975
Tcmbank
TCMBANKIN046215
Etcm Ingredient
Capilliposide A
Itcmdb Generated
ITX-INGREDIENT-D87E849F18DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C52H86O23/c1-46(2)14-27-51-13-9-26-48(5)11-10-30(47(3,4)25(48)8-12-49(26,6)50(51,7)16-29(57)52(27,28(56)15-46)45(66)75-51)72-43-39(74-42-38(65)35(62)32(59)22(17-53)69-42)34(61)24(20-68-43)71-44-40(36(63)33(60)23(18-54)70-44)73-41-37(64)31(58)21(55)19-67-41/h21-45,53-66H,8-20H2,1-7H3/t21-,22-,23-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,48+,49-,50+,51+,52+/m1/s1
Mol Wt
1079.237000000001
Smiles
CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)O)C(O4)O)O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
Mol Log P
-2.783299999999982
In Ch Ikey
OQQABMONOLWXGW-RRQZUFKGSA-N
Mol2 Path
/TCM_database/2007_3d_all/03125.mol2
Reference
2175
Num Hdonors
14
Drug Likeness
0.098
Num Hacceptors
23
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)C)[C@H](O5)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)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](CO9)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)O)C(O4)O)O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
Molecular Weight
1078.560
Molecular Weight
1079.2 g/mol
Molecular Formula
C52H86O23
Molecular Formula
C52H86O23
Molecular Formula
C52H86O23
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.892
Quantitative Estimate Of Drug Likeness（Qed）
0.098