Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14112
- Core Entity Id
- 18855
- Source Entity Count
- 1
- Preferred Name
- Cernuoside c
- Name En
- Pubchem Id
- 11968347
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O)O)O
- Molecular Formula
- C53H86O22
- Molecular Weight
- 1075.2490
- Inchikey
- IZUOUXYCZZIQEL-CCMIVSRYSA-N
- Inchi
- InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(69-23)74-42-38(63)34(59)27(20-55)71-46(42)72-28-21-68-43(39(64)35(28)60)73-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)37(62)33(58)26(19-54)70-45/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25?,26+,27+,28-,29?,30?,31?,32+,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49?,50?,51?,52?,53?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3962
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cernuoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cernuoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cernuoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cernuoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020160
Npass
NPC78270
Tcmid
3433
Pub Chem
11968347
Tcmbank
TCMBANKIN001097
Etcm Ingredient
Cernuoside C
Itcmdb Generated
ITX-INGREDIENT-8D2A43E36F41
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(69-23)74-42-38(63)34(59)27(20-55)71-46(42)72-28-21-68-43(39(64)35(28)60)73-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)37(62)33(58)26(19-54)70-45/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25?,26+,27+,28-,29?,30?,31?,32+,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49?,50?,51?,52?,53?/m0/s1
Mol Wt
1075.249
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O)O)O
Mol Log P
-1.396199999999987
In Ch Ikey
IZUOUXYCZZIQEL-CCMIVSRYSA-N
Num Hdonors
13
Drug Likeness
0.064
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O)O)O
Molecular Weight
1072.580
Molecular Formula
C54H88O21
Molecular Formula
C53H86O22
Molecular Formula
C53H86O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.069