Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13893
- Core Entity Id
- 18611
- Source Entity Count
- 1
- Preferred Name
- Stachyurin
- Name En
- Pubchem Id
- 101601178
- Smiles Canonical
- C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
- Molecular Formula
- C41H28O26
- Molecular Weight
- 936.6490
- Inchikey
- MMQXBTULXAEKQE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2
- Isomeric Smiles
- C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
- Cas Id
- 79786-01-9
- Ob Score
- 7.5070
- Mol Logp
- 1.3376
- Num H Donors
- 16
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.0690
- Polar Surface Area
- 455.0000
- Molecular Volume
- 542.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Casuarinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Casuarinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Casuarinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stachyurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stachyurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stachyurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
casuarinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
casuarinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
板栗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN LI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Chestnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
79786-01-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
79786-01-9
Role
alias
Source
HERB_v2
Preferred
No
Name
81739-27-7
Role
alias
Source
HERB_v2
Preferred
No
Name
81739-27-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250998
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3462
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3462
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4168974
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4168974
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507387
Role
alias
Source
TCMBank
Preferred
No
Name
CS-1047423
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1047423
Role
alias
Source
HERB_v2
Preferred
No
Name
Casuarinin
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID101000731
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101000731
Role
alias
Source
HERB_v2
Preferred
No
Name
G89134
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89134
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-25596
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-25596
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12717
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12717
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4',5,5',6,6'-hexahydroxy(1,1-biphenyl)-2,2'-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4',5,5',6,6'-hexahydroxy(1,1-biphenyl)-2,2'-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q5050938
Role
alias
Source
HERB_v2
Preferred
No
Name
Q5050938
Role
alias
Source
itcmdb_public
Preferred
No
Name
S45A8T6Q4C
Role
alias
Source
HERB_v2
Preferred
No
Name
S45A8T6Q4C
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24436455
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24436455
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL868365
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-S45A8T6Q4C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S45A8T6Q4C
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[[heptahydroxy(dioxo)[?]yl]-hexahydroxy-dioxo-[?]yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[[heptahydroxy(dioxo)[?]yl]-hexahydroxy-dioxo-[?]yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Casuarinin板栗BAN LIChinese Chestnut79786-01-981739-27-7BDBM50250998CHEBI:3462CHEMBL4168974CHEMBL507387CS-1047423DTXSID101000731G89134GLXC-25596HY-N12717Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4',5,5',6,6'-hexahydroxy(1,1-biphenyl)-2,2'-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15beta)-Q5050938S45A8T6Q4CSCHEMBL24436455SCHEMBL868365UNII-S45A8T6Q4C[(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate[10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate[[heptahydroxy(dioxo)[?]yl]-hexahydroxy-dioxo-[?]yl] 3,4,5-trihydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
79786-01-9
Herb
HBIN019905HBIN044695
Npass
NPC220505
Tcmid
202413303
Tcmsp
MOL009099MOL009275
Sym Map
SMIT00750
Tcm Id
1040710408166211782421821
Pub Chem
10160117810160117913834145157395442673
Tcmbank
TCMBANKIN044711TCMBANKIN049175
Etcm Ingredient
casuarinin
Itcmdb Generated
ITX-INGREDIENT-D7C1248C4455
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36+/m1/s1
Mol Wt
936.6490000000006
Cas Id
79786-01-9
Smiles
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
37 Flag
37
C Count
41
Mol Log P
1.337600000000004
N Count
0
O Count
26
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MMQXBTULXAEKQE-UHFFFAOYSA-NMMQXBTULXAEKQE-VSLJGAQWSA-N
Ob Score
7.5077.5070797.507079239
Suppress
0
Tcm Name
板栗
Tcm Name2
BAN LI
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/casuarinin.mol2/TCM_database/2007_3d_all/20257.mol2
Reference
660
Num Hdonors
16
Tcm Name En
Chinese Chestnut
Num H Donors
16
Drug Likeness
0.069
Num Hacceptors
26
Isomeric Smiles
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)OC1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Molecule Weight
936.68
Num H Acceptors
26
Canonical Smiles
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Herb Alias Names
79786-01-9[(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoateCHEBI:3462CHEMBL4168974DTXSID101000731GLXC-25596HY-N12717CS-1047423G89134
Molecular Weight
936.090
Molecular Volume
542
Molecular Weight
936.6 g/mol936.65
Molecule Formula
C41H28O26
Molecular Formula
C41H28O26
Molecular Formula
C41H28O26
Molecular Formula
C41H28O26
Num Rotatable Bonds
3
Num Rotatable Bonds
4
Molecular Polar Surface Area
455
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.069