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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30777
- Core Entity Id
- 37390
- Source Entity Count
- 1
- Preferred Name
- Protogracillin (i)
- Name En
- Pubchem Id
- 5320739
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)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
- OPOXPMURKHPEQH-NSSYLOBGSA-N
- Inchi
- InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-41(64)38(61)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(71-45-39(62)36(59)32(55)21(3)65-45)42(35(58)30(18-54)69-48)70-46-40(63)37(60)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)O[C@H]8C([C@H](C([C@H](O8)CO)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
- 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
Protogracillin (I)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protogracillin (I)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protogracillin (i)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protogracillin (i)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
protogracillin (i)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
protogracillin(i)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
protogracillin(i)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040923
Npass
NPC136088
Tcmid
31850
Sym Map
SMIT19449
Pub Chem
5320739
Tcmbank
TCMBANKIN028006
Etcm Ingredient
Protogracillin (I)
Itcmdb Generated
ITX-INGREDIENT-8505913AAF4F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-41(64)38(61)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(71-45-39(62)36(59)32(55)21(3)65-45)42(35(58)30(18-54)69-48)70-46-40(63)37(60)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)O)OC8C(C(C(C(O8)CO)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
-2.643299999999983
Version
v1,v2
In Ch Ikey
OPOXPMURKHPEQH-NSSYLOBGSA-N
Suppress
0
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)O[C@H]8C([C@H](C([C@H](O8)CO)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
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)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 Formula
C51H82O23
Molecular Formula
C51H82O23
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.094