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
- 18627
- Core Entity Id
- 23881
- Source Entity Count
- 1
- Preferred Name
- Esculeoside c
- Name En
- Pubchem Id
- 101389415
- Smiles Canonical
- CC12CCC(CC1CCC3C2CCC4(C3CC5C4C(C6=NCC(CC6(O5)OC)COC7C(C(C(C(O7)CO)O)O)O)(C)O)C)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
- Molecular Formula
- C57H93NO29
- Molecular Weight
- 1256.3490
- Inchikey
- NSMPUPXEAVIWMS-OZYZQTJCSA-N
- Inchi
- InChI=1S/C57H93NO29/c1-54-9-7-23(11-22(54)5-6-24-25(54)8-10-55(2)26(24)12-28-47(55)56(3,75)53-57(76-4,87-28)13-21(14-58-53)19-77-48-41(72)37(68)34(65)29(15-59)80-48)79-50-43(74)39(70)44(32(18-62)83-50)84-52-46(86-51-42(73)38(69)35(66)30(16-60)81-51)45(36(67)31(17-61)82-52)85-49-40(71)33(64)27(63)20-78-49/h21-52,59-75H,5-20H2,1-4H3/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-,46+,47-,48+,49-,50+,51-,52-,54-,55-,56+,57-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]5[C@@H]4[C@@](C6=NC[C@H](C[C@@]6(O5)OC)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)O)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -6.6781
- Num H Donors
- 17
- Num H Acceptors
- 30
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Esculeoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Esculeoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
esculeoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025794
Npass
NPC2021
Tcmid
7376
Pub Chem
101389415
Tcmbank
TCMBANKIN044702
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H93NO29/c1-54-9-7-23(11-22(54)5-6-24-25(54)8-10-55(2)26(24)12-28-47(55)56(3,75)53-57(76-4,87-28)13-21(14-58-53)19-77-48-41(72)37(68)34(65)29(15-59)80-48)79-50-43(74)39(70)44(32(18-62)83-50)84-52-46(86-51-42(73)38(69)35(66)30(16-60)81-51)45(36(67)31(17-61)82-52)85-49-40(71)33(64)27(63)20-78-49/h21-52,59-75H,5-20H2,1-4H3/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-,46+,47-,48+,49-,50+,51-,52-,54-,55-,56+,57-/m0/s1
Mol Wt
1256.349000000001
Smiles
CC12CCC(CC1CCC3C2CCC4(C3CC5C4C(C6=NCC(CC6(O5)OC)COC7C(C(C(C(O7)CO)O)O)O)(C)O)C)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
Mol Log P
-6.678100000000002
In Ch Ikey
NSMPUPXEAVIWMS-OZYZQTJCSA-N
Mol2 Path
/TCM_database/2007_3d_all/07377.mol2
Reference
1453
Num Hdonors
17
Drug Likeness
0.064
Num Hacceptors
30
Isomeric Smiles
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]5[C@@H]4[C@@](C6=NC[C@H](C[C@@]6(O5)OC)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)O)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
Canonical Smiles
CC12CCC(CC1CCC3C2CCC4(C3CC5C4C(C6=NCC(CC6(O5)OC)COC7C(C(C(C(O7)CO)O)O)O)(C)O)C)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
Molecular Weight
1256.3 g/mol
Molecular Formula
C57H93NO29
Molecular Formula
C57H93NO29
Num Rotatable Bonds
16