Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16809
- Core Entity Id
- 21852
- Source Entity Count
- 1
- Preferred Name
- Desacylescin iii
- Name En
- Pubchem Id
- 101390699
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
- Molecular Formula
- C48H78O21
- Molecular Weight
- 991.1310
- Inchikey
- FUUDCFDARHXUDV-CWGRPWFPSA-N
- Inchi
- InChI=1S/C48H78O21/c1-43(2)14-20-19-8-9-24-45(5)12-11-26(44(3,4)23(45)10-13-46(24,6)47(19,7)15-25(52)48(20,18-51)38(61)37(43)60)66-42-35(68-41-32(58)30(56)28(54)22(17-50)65-41)33(59)34(36(69-42)39(62)63)67-40-31(57)29(55)27(53)21(16-49)64-40/h8,20-38,40-42,49-61H,9-18H2,1-7H3,(H,62,63)/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,40-,41-,42+,45-,46+,47+,48-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3814
- Num H Donors
- 14
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desacylescin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Desacylescin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Desacylescin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023443
Npass
NPC7054
Tcmid
38047
Pub Chem
101390699
Tcmbank
TCMBANKIN022917
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O21/c1-43(2)14-20-19-8-9-24-45(5)12-11-26(44(3,4)23(45)10-13-46(24,6)47(19,7)15-25(52)48(20,18-51)38(61)37(43)60)66-42-35(68-41-32(58)30(56)28(54)22(17-50)65-41)33(59)34(36(69-42)39(62)63)67-40-31(57)29(55)27(53)21(16-49)64-40/h8,20-38,40-42,49-61H,9-18H2,1-7H3,(H,62,63)/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,40-,41-,42+,45-,46+,47+,48-/m0/s1
Mol Wt
991.131000000001
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Mol Log P
-2.381399999999986
In Ch Ikey
FUUDCFDARHXUDV-CWGRPWFPSA-N
Num Hdonors
14
Drug Likeness
0.08
Num Hacceptors
20
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Molecular Weight
991.1 g/mol
Molecular Formula
C48H78O21
Molecular Formula
C48H78O21
Num Rotatable Bonds
10