Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17544
- Core Entity Id
- 22671
- Source Entity Count
- 1
- Preferred Name
- Dongnoside c
- Name En
- Pubchem Id
- 5316960
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C50H82O22
- Molecular Weight
- 1035.1840
- Inchikey
- NDOBKOBVGDHXQA-LYSRMPKWSA-N
- Inchi
- InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-44-38(60)33(55)27(54)19-63-44)42(35(57)30(16-52)67-47)70-46-39(61)36(58)34(56)29(15-51)66-46/h20-47,51-62H,5-19H2,1-4H3/t20-,21?,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?/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -2.2703
- Num H Donors
- 12
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dongnoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dongnoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dongnoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dongnoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024416
Npass
NPC178455
Tcmid
6554
Pub Chem
5316960
Tcmbank
TCMBANKIN020626
Etcm Ingredient
Dongnoside C
Itcmdb Generated
ITX-INGREDIENT-0FD861058B4E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-44-38(60)33(55)27(54)19-63-44)42(35(57)30(16-52)67-47)70-46-39(61)36(58)34(56)29(15-51)66-46/h20-47,51-62H,5-19H2,1-4H3/t20-,21?,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?/m1/s1
Mol Wt
1035.184000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)C)C)C)OC1
Mol Log P
-2.270299999999982
In Ch Ikey
NDOBKOBVGDHXQA-LYSRMPKWSA-N
Num Hdonors
12
Drug Likeness
0.097
Num Hacceptors
22
Isomeric Smiles
C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)C)C)C)OC1
Molecular Weight
1034.530
Molecular Formula
C50H82O22
Molecular Formula
C50H82O22
Molecular Formula
C50H82O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.097