Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16617
- Core Entity Id
- 21639
- Source Entity Count
- 1
- Preferred Name
- Deltoside
- Name En
- Pubchem Id
- 5316510
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1OC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C51H82O23
- Molecular Weight
- 1063.1940
- Inchikey
- GOIJLHXMWHHLLJ-AVDKGQRBSA-N
- Inchi
- InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-40(63)37(60)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-38(61)35(58)32(55)21(3)65-45)41(64)42(30(18-54)69-48)70-46-39(62)36(59)33(56)28(16-52)67-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20?,21?,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?/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O)O)O)O[C@H]9C(C([C@H](C(O9)C)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- 10.0700
- Mol Logp
- -2.6433
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deltoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deltoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deltoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deltoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deltoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deltoside
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023219
Npass
NPC145427
Tcmid
5040
Tcmsp
MOL005456
Sym Map
SMIT07209SMIT14977
Pub Chem
5316510
Tcmbank
TCMBANKIN020147
Etcm Ingredient
Deltoside
Itcmdb Generated
ITX-INGREDIENT-7BCAB18FD2F9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-40(63)37(60)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-38(61)35(58)32(55)21(3)65-45)41(64)42(30(18-54)69-48)70-46-39(62)36(59)33(56)28(16-52)67-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20?,21?,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?/m1/s1
Mol Wt
1063.194000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1OC1C(C(C(C(O1)CO)O)O)O
Mol Log P
-2.643299999999984
Version
v1,v2
In Ch Ikey
GOIJLHXMWHHLLJ-AVDKGQRBSA-N
Ob Score
10.0710.07047610.07047603
Suppress
1
Num Hdonors
13
Drug Likeness
0.094
Num Hacceptors
23
Isomeric Smiles
C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O)O)O)O[C@H]9C(C([C@H](C(O9)C)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O
Molecule Weight
1063.33
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1OC1C(C(C(C(O1)CO)O)O)O
Molecular Weight
1062.520
Molecular Weight
1063.33
Molecule Formula
C51H82O23
Molecular Formula
C51H82O23
Molecular Formula
C51H82O23
Num Rotatable Bonds
11
Link Ingredient Id
7209.0
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.094