ITCMDBv1
IngredientID 29126

Parillin

C51H84O22

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29126
Core Entity Id
35561
Source Entity Count
1
Preferred Name
Parillin
Name En
Parillin
Pubchem Id
197977
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
Molecular Formula
C51H84O22
Molecular Weight
1049.2110
Inchikey
DLUTTXMPJCVUFR-HJCIYZGTSA-N
Inchi
InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/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-,51+/m0/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[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
-1.8818
Num H Donors
12
Num H Acceptors
22
Num Rotatable Bonds
11
Drug Likeness
0.1010
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Parillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Parillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parillin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Parillin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
parillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19057-61-5
Role
alias
Source
HERB_v2
Preferred
No
Name
19057-61-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7913T95W7U
Role
alias
Source
itcmdb_public
Preferred
No
Name
7913T95W7U
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0078294
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0078294
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 242-790-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 242-790-1
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 106552
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 106552
Role
alias
Source
HERB_v2
Preferred
No
Name
SMILASAPONIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMILASAPONIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarsasaponin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarsasaponin
Role
alias
Source
HERB_v2
Preferred
No
Name
Smilacin
Role
alias
Source
HERB_v2
Preferred
No
Name
Smilacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7913T95W7U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7913T95W7U
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

19057-61-57913T95W7UBRN 0078294EINECS 242-790-1NSC 106552SMILASAPONINSarsasaponinSmilacinUNII-7913T95W7U

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038859
Tcmid
16654
Sym Map
SMIT26015
Tcm Id
202424940
Pub Chem
197977
Tcmbank
TCMBANKIN046998
Etcm Ingredient
Parillin
Itcmdb Generated
ITX-INGREDIENT-A653E37A64A2ITX-INGREDIENT-F772D8F6D3D7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/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-,51+/m0/s1
Mol Wt
1049.211000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
Mol Log P
-1.881799999999983
Version
v2
In Ch Ikey
DLUTTXMPJCVUFR-HJCIYZGTSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/16666.mol2
Reference
658
Num Hdonors
12
Drug Likeness
0.101
Num Hacceptors
22
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[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
Herb Alias Names
SarsasaponinSmilacin19057-61-5EINECS 242-790-1NSC 106552BRN 0078294SMILASAPONINUNII-7913T95W7U7913T95W7U
Molecular Weight
1048.550
Molecular Weight
1049.2 g/mol
Molecular Formula
C51H84O22
Molecular Formula
C51H84O22
Molecular Formula
C51H84O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.047
Quantitative Estimate Of Drug Likeness（Qed）
0.101