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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30400
- Core Entity Id
- 36976
- Source Entity Count
- 1
- Preferred Name
- Polyphyllin e
- Name En
- Pubchem Id
- 102594501
- 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)OC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C51H82O20
- Molecular Weight
- 1015.1970
- Inchikey
- SPDRGXNPOLRBGD-XJADHDRTSA-N
- Inchi
- InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-47-41(61)43(69-45-39(59)36(56)33(53)22(3)63-45)42(31(18-52)67-47)68-48-44(38(58)35(55)24(5)65-48)70-46-40(60)37(57)34(54)23(4)64-46/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,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]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[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 0.0935
- Num H Donors
- 10
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polyphyllin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polyphyllin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polyphyllin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
polyphyllin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3,25R)-Spirost-5-en-3-yl O-6-deoxy--L-mannopyranosyl-(13)-O-[O-6-deoxy--L-mannopyranosyl-(12)-6-deoxy--L-mannopyranosyl-(14)]--D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3,25R)-Spirost-5-en-3-yl O-6-deoxy--L-mannopyranosyl-(13)-O-[O-6-deoxy--L-mannopyranosyl-(12)-6-deoxy--L-mannopyranosyl-(14)]--D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
76296-73-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
76296-73-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0022589
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0022589
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2386
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2386
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3,25R)-Spirost-5-en-3-yl O-6-deoxy--L-mannopyranosyl-(13)-O-[O-6-deoxy--L-mannopyranosyl-(12)-6-deoxy--L-mannopyranosyl-(14)]--D-glucopyranoside76296-73-6CS-0022589HY-N2386
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040466
Npass
NPC43452
Tcmid
17642
Pub Chem
102594501
Tcmbank
TCMBANKIN041136
Etcm Ingredient
Polyphyllin E
Itcmdb Generated
ITX-INGREDIENT-7D5CEE40931C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-47-41(61)43(69-45-39(59)36(56)33(53)22(3)63-45)42(31(18-52)67-47)68-48-44(38(58)35(55)24(5)65-48)70-46-40(60)37(57)34(54)23(4)64-46/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,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
1015.197000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)C)C)C)OC1
Mol Log P
0.09350000000000991
In Ch Ikey
SPDRGXNPOLRBGD-XJADHDRTSA-N
Mol2 Path
/TCM_database/2007_3d_all/17656.mol2
Reference
2996
Num Hdonors
10
Drug Likeness
0.137
Num Hacceptors
20
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[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)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)OC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)C)C)C)OC1
Herb Alias Names
76296-73-6HY-N2386CS-0022589(3,25R)-Spirost-5-en-3-yl O-6-deoxy--L-mannopyranosyl-(13)-O-[O-6-deoxy--L-mannopyranosyl-(12)-6-deoxy--L-mannopyranosyl-(14)]--D-glucopyranoside
Molecular Weight
1014.540
Molecular Weight
1015.2 g/mol
Molecular Formula
C51H82O20
Molecular Formula
C51H82O20
Molecular Formula
C51H82O20
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.137