Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33260
- Core Entity Id
- 40161
- Source Entity Count
- 1
- Preferred Name
- Shiraiachrome a
- Name En
- Pubchem Id
- 3081233
- Smiles Canonical
- CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC
- Molecular Formula
- C30H26O10
- Molecular Weight
- 546.5280
- Inchikey
- LJZXESCNYAMPIB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H26O10/c1-10(31)25-24-21-17-11(26(33)28(35)29(24)40-6)7-14(37-3)20-15(38-4)9-13(32)19(22(17)20)23-18(21)12(30(25,2)36)8-16(39-5)27(23)34/h7-9,23,25,33,35-36H,1-6H3
- Isomeric Smiles
- CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC
- Cas Id
- 124709-39-3
- Ob Score
- 22.6605
- Mol Logp
- 3.1912
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shiraiachrome A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shiraiachrome A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shiraiachrome a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shiraiachrome a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
shiraiachrome A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ZHU XUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bamboo Yellow*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
124709-39-3
Role
alias
Source
HERB_v2
Preferred
No
Name
124709-39-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Acetyl-12,13,17-trihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3,6,8,10,12,14,18(23),19-nonaene-5,21-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Acetyl-12,13,17-trihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3,6,8,10,12,14,18(23),19-nonaene-5,21-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cyclohepta(ghi)perylene-5,12-dione, 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-, stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclohepta(ghi)perylene-5,12-dione, 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-, stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetyl-1,5,9-trihydroxy-3,7,11,12-tetramethoxy-5-methyl-5,8a-dihydro-2H-cyclohepta[ghi]perylene-2,8(4H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetyl-1,5,9-trihydroxy-3,7,11,12-tetramethoxy-5-methyl-5,8a-dihydro-2H-cyclohepta[ghi]perylene-2,8(4H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80924912
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80924912
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shiraiachrome B
Role
alias
Source
HERB_v2
Preferred
No
Name
Shiraiachrome B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shiraiachrome-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shiraiachrome-A
Role
alias
Source
HERB_v2
Preferred
No
Name
shiraiachrome a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ZHU XUANGBamboo Yellow*124709-39-316-Acetyl-12,13,17-trihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3,6,8,10,12,14,18(23),19-nonaene-5,21-dione1H-Cyclohepta(ghi)perylene-5,12-dione, 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-, stereoisomer4-Acetyl-1,5,9-trihydroxy-3,7,11,12-tetramethoxy-5-methyl-5,8a-dihydro-2H-cyclohepta[ghi]perylene-2,8(4H)-dioneDTXSID80924912Shiraiachrome BShiraiachrome-A
Cross References
Trusted external identifiers retained for this final record.
Cas
124709-39-3
Herb
HBIN043926HBIN043927
Npass
NPC83514
Tcmid
1981919820
Tcmsp
MOL010340MOL010341
Sym Map
SMIT11396SMIT11397
Pub Chem
3081233
Tcmbank
TCMBANKIN002749TCMBANKIN058942
Etcm Ingredient
shiraiachrome A
Itcmdb Generated
ITX-INGREDIENT-B4A06E943B35ITX-INGREDIENT-D610326EB427
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H26O10/c1-10(31)25-24-21-17-11(26(33)28(35)29(24)40-6)7-14(37-3)20-15(38-4)9-13(32)19(22(17)20)23-18(21)12(30(25,2)36)8-16(39-5)27(23)34/h7-9,23,25,33,35-36H,1-6H3
Mol Wt
546.5280000000004
Cas Id
124709-39-3
Smiles
CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC
Mol Log P
3.191200000000003
Version
v1,v2
In Ch Ikey
LJZXESCNYAMPIB-UHFFFAOYSA-N
Ob Score
22.660526722.6605267;20.06411461
Suppress
0
Tcm Name2
ZHU XUANG
Mol2 Path
/TCM_database/2007_3d_all/19834.mol2
Reference
660
Num Hdonors
3
Tcm Name En
Bamboo Yellow*
Drug Likeness
0.436
Num Hacceptors
10
Isomeric Smiles
CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC
Molecule Weight
546.56
Canonical Smiles
CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC
Herb Alias Names
124709-39-3Shiraiachrome BShiraiachrome-AShiraiachrome-B16-Acetyl-12,13,17-trihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3,6,8,10,12,14,18(23),19-nonaene-5,21-dione1H-Cyclohepta(ghi)perylene-5,12-dione, 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-, stereoisomerDTXSID809249124-Acetyl-1,5,9-trihydroxy-3,7,11,12-tetramethoxy-5-methyl-5,8a-dihydro-2H-cyclohepta[ghi]perylene-2,8(4H)-dione
Molecular Weight
546.150
Molecular Weight
546.52
Molecular Formula
C30H26O10
Molecular Formula
C30H26O10
Molecular Formula
C30H26O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.098
Quantitative Estimate Of Drug Likeness（Qed）
0.222