ITCMDBv1
IngredientID 33481

Skyrin

C30H18O10

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Herb: 1Ingredient: 1Reference: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33481
Core Entity Id
40405
Source Entity Count
1
Preferred Name
Skyrin
Name En
Pubchem Id
73071
Smiles Canonical
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O
Molecular Formula
C30H18O10
Molecular Weight
538.4640
Inchikey
MQSXZQXHIJMNAF-UHFFFAOYSA-N
Inchi
InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O
Cas Id
Ob Score
Mol Logp
3.7548
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
1
Drug Likeness
0.1800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Skyrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Skyrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
skyrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-S-Skyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-S-Skyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
602-06-2
Role
alias
Source
HERB_v2
Preferred
No
Name
602-06-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL472851
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL472851
Role
alias
Source
HERB_v2
Preferred
No
Name
Endothianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Endothianin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC361128
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC361128
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhodophyscin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhodophyscin
Role
alias
Source
HERB_v2
Preferred
No
Name
SKIRIN
Role
alias
Source
HERB_v2
Preferred
No
Name
SKIRIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
VLA1F42GXP
Role
alias
Source
HERB_v2
Preferred
No
Name
VLA1F42GXP
Role
alias
Source
itcmdb_public
Preferred
No
Name
skyrin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-S-Skyrin2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione602-06-2CHEMBL472851EndothianinNSC361128RhodophyscinSKIRINVLA1F42GXP

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044193
Npass
NPC37709
Tcmid
19994
Tcm Id
20699
Pub Chem
73071
Tcmbank
TCMBANKIN037444

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3
Mol Wt
538.4640000000004
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O
Mol Log P
3.754840000000005
In Ch Ikey
MQSXZQXHIJMNAF-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/20010.mol2
Reference
3057
Num Hdonors
6
Drug Likeness
0.18
Num Hacceptors
10
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O
Herb Alias Names
602-06-2EndothianinRhodophyscin2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dioneSKIRIN(+)-S-SkyrinVLA1F42GXPCHEMBL472851NSC361128
Molecular Weight
538.5 g/mol
Molecular Formula
C30H18O10
Molecular Formula
C30H18O10
Num Rotatable Bonds
1