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
- 30402
- Core Entity Id
- 36978
- Source Entity Count
- 1
- Preferred Name
- Polyphyllin g
- Name En
- Pubchem Id
- 46200822
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
- Molecular Formula
- C51H84O22
- Molecular Weight
- 1049.2110
- Inchikey
- GJHYVTIBXQFLKG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H84O22/c1-21(20-65-45-40(61)38(59)35(56)30(17-52)68-45)9-14-51(64-6)22(2)33-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)67-48-42(63)44(72-46-41(62)37(58)34(55)23(3)66-46)43(32(19-54)70-48)71-47-39(60)36(57)31(18-53)69-47/h7,21-23,25-48,52-63H,8-20H2,1-6H3
- Isomeric Smiles
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.7141
- Num H Donors
- 12
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polyphyllin G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Polyphyllin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polyphyllin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polyphyllin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蚤休(七叶一枝花)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZAO XIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyleaf Paris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icos-18-en-16-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icos-18-en-16-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
76296-75-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
76296-75-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BDA29675
Role
alias
Source
HERB_v2
Preferred
No
Name
BDA29675
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-66800
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-66800
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501316891
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501316891
Role
alias
Source
HERB_v2
Preferred
No
Name
Furost-5-ene-3,22,26-triol; (3beta,22r,25r)-form,22-me ether,3-o-[alpha-l-arabinofuranosyl-(1→4)-[alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside],26-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
蚤休(七叶一枝花)ZAO XIUManyleaf Paris2-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icos-18-en-16-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol76296-75-8BDA29675DA-66800DTXSID501316891Furost-5-ene-3,22,26-triol; (3beta,22r,25r)-form,22-me ether,3-o-[alpha-l-arabinofuranosyl-(1→4)-[alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside],26-o-beta-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
76296-75-8
Herb
HBIN040468HBIN026887
Tcmid
17644
Tcm Id
4275
Pub Chem
46200822
Tcmbank
TCMBANKIN043092
Etcm Ingredient
Polyphyllin G
Itcmdb Generated
ITX-INGREDIENT-F689EA49C72C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H84O22/c1-21(20-65-45-40(61)38(59)35(56)30(17-52)68-45)9-14-51(64-6)22(2)33-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)67-48-42(63)44(72-46-41(62)37(58)34(55)23(3)66-46)43(32(19-54)70-48)71-47-39(60)36(57)31(18-53)69-47/h7,21-23,25-48,52-63H,8-20H2,1-6H3
Mol Wt
1049.211
Mol Log P
-1.714099999999985
In Ch Ikey
GJHYVTIBXQFLKG-UHFFFAOYSA-N
Tcm Name
蚤休(七叶一枝花)
Tcm Name2
ZAO XIU
Mol2 Path
/TCM_database/2007_3d_all/17658.mol2
Reference
3276
Num Hdonors
12
Tcm Name En
Manyleaf Paris
Drug Likeness
0.077
Num Hacceptors
22
Isomeric Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
Herb Alias Names
76296-75-8DTXSID501316891BDA29675DA-668002-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icos-18-en-16-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Weight
1048.550
Molecular Weight
1049.2 g/mol
Molecular Formula
C51H84O22
Molecular Formula
C51H84O22
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.077