Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29128
- Core Entity Id
- 35563
- Source Entity Count
- 1
- Preferred Name
- Pariphyllin
- Name En
- Pubchem Id
- 165359517
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(O9)CO)O)O)O)C)C)C)OC1
- Molecular Formula
- C44H70O16
- Molecular Weight
- 855.0280
- Inchikey
- LWNOIQJAJMHMSM-WMRBLUSKSA-N
- Inchi
- InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-40-34(50)32(48)28(16-45)56-40)37(29(17-46)57-41)58-39-35(51)33(49)31(47)21(3)54-39/h6,19-21,23-41,45-52H,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-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 0.8532
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pariphyllin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pariphyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pariphyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pariphyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
39012-21-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
39012-21-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318156
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901318156
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirost-5-en-3-ol; (3beta,25r)-form,3-o-[alpha-l-arabinofuranosyl-(1→3)-[alpha-l-rhamnopyranosyl-(1→4)]-beta-d-glucopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
39012-21-0DTXSID901318156Spirost-5-en-3-ol; (3beta,25r)-form,3-o-[alpha-l-arabinofuranosyl-(1→3)-[alpha-l-rhamnopyranosyl-(1→4)]-beta-d-glucopyranoside]
Cross References
Trusted external identifiers retained for this final record.
Cas
39012-21-0
Herb
HBIN038861HBIN044589
Npass
NPC99912
Tcmid
16656
Sym Map
SMIT17111
Tcm Id
2022834
Pub Chem
165359517
Tcmbank
TCMBANKIN009288
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-40-34(50)32(48)28(16-45)56-40)37(29(17-46)57-41)58-39-35(51)33(49)31(47)21(3)54-39/h6,19-21,23-41,45-52H,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-/m1/s1
Mol Wt
855.0280000000006
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(O9)CO)O)O)O)C)C)C)OC1
Mol Log P
0.8532000000000057
Version
v1,v2
In Ch Ikey
LWNOIQJAJMHMSM-WMRBLUSKSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.158
Num Hacceptors
16
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(O9)CO)O)O)O)C)C)C)OC1
Herb Alias Names
DTXSID90131815639012-21-0
Molecular Formula
C44H70O16
Num Rotatable Bonds
8