Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29792
- Core Entity Id
- 36297
- Source Entity Count
- 1
- Preferred Name
- Phyllanthostatin 6
- Name En
- Pubchem Id
- 44567111
- Smiles Canonical
- CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O
- Molecular Formula
- C36H48O16
- Molecular Weight
- 736.7640
- Inchikey
- JJJGFQQALVPPLB-DHZHZOJOSA-N
- Inchi
- InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+
- Isomeric Smiles
- CC1COC2(CC1OC(=O)/C=C/C3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8567
- Num H Donors
- 6
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phyllanthostatin 6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phyllanthostatin 6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phyllanthostatin 6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
尖叶叶下珠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN YE YE XIA ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sharpleaf Leafflower*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl (2S,3'r,3'as,4R,5R,6's,7'ar)-5-methyl-4-((3-phenylprop-2-enoyl)oxy)-hexahydrodispiro(oxane-2,2'-(1)benzofuran-3',2''-oxirane)-6'-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl (2S,3'r,3'as,4R,5R,6's,7'ar)-5-methyl-4-((3-phenylprop-2-enoyl)oxy)-hexahydrodispiro(oxane-2,2'-(1)benzofuran-3',2''-oxirane)-6'-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
132282-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
132282-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate), (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'.alpha))
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate), (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'.alpha))
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate)-, (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'alpha,7'aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate)-, (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'alpha,7'aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
尖叶叶下珠JIAN YE YE XIA ZHUSharpleaf Leafflower*(2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl (2S,3'r,3'as,4R,5R,6's,7'ar)-5-methyl-4-((3-phenylprop-2-enoyl)oxy)-hexahydrodispiro(oxane-2,2'-(1)benzofuran-3',2''-oxirane)-6'-carboxylic acid132282-94-1beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate), (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'.alpha))beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate)-, (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'alpha,7'aalpha))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039727
Npass
NPC478864
Tcmid
17204
Pub Chem
445671116449943
Tcmbank
TCMBANKIN038166
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+
Mol Wt
736.7640000000008
Mol Log P
-0.8566999999999951
In Ch Ikey
JJJGFQQALVPPLB-DHZHZOJOSA-N
Tcm Name
尖叶叶下珠
Tcm Name2
JIAN YE YE XIA ZHU
Mol2 Path
/TCM_database/2007_3d_all/17218.mol2
Reference
3700
Num Hdonors
6
Tcm Name En
Sharpleaf Leafflower*
Drug Likeness
0.108
Num Hacceptors
16
Isomeric Smiles
CC1COC2(CC1OC(=O)/C=C/C3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O
Canonical Smiles
CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O
Herb Alias Names
132282-94-1beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate)-, (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'alpha,7'aalpha))-(2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl (2S,3'r,3'as,4R,5R,6's,7'ar)-5-methyl-4-((3-phenylprop-2-enoyl)oxy)-hexahydrodispiro(oxane-2,2'-(1)benzofuran-3',2''-oxirane)-6'-carboxylic acid(2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (2S,3'r,3'as,4R,5R,6's,7'ar)-5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylic acidbeta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate), (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'.alpha))
Molecular Weight
736.8 g/mol
Molecular Formula
C36H48O16
Num Rotatable Bonds
8