ITCMDBv1
IngredientID 21894

Hypocrellin b

C30H24O9

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21894
Core Entity Id
27520
Source Entity Count
1
Preferred Name
Hypocrellin b
Name En
Pubchem Id
1023768
Smiles Canonical
CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
Molecular Formula
C30H24O9
Molecular Weight
528.5130
Inchikey
SBMXTMAIKRQSQE-UHFFFAOYSA-N
Inchi
InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,34-35H,7H2,1-6H3
Isomeric Smiles
CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
Cas Id
Ob Score
17.4100
Mol Logp
4.2596
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hypocrellin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypocrellin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shiraiachrome C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shiraiachrome C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shiraiachrome c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shiraiachrome c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hypocrellin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
shiraiachrome C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo(13.8.0.02,11.03,8.04,22.018,23)tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.0(2),(1)(1).0(3),?.0?,(2)(2).0(1)?,(2)(3)]tricosa-1,3,5,8,10,12,15,17,20,22-decaene-7,19-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.0(2),(1)(1).0(3),?.0?,(2)(2).0(1)?,(2)(3)]tricosa-1,3,5,8,10,12,15,17,20,22-decaene-7,19-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
123940-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
123940-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
149457-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
149457-83-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclohepta[ghi]perylene-6,11-dione,3-acetyl-5,12-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclohepta[ghi]perylene-6,11-dione,3-acetyl-5,12-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypocrellin B?
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypocrellin B?
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypocrellin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypocrellin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Shiraiachrome C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shiraiachrome C
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Shiraiachrome C12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo(13.8.0.02,11.03,8.04,22.018,23)tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.0(2),(1)(1).0(3),?.0?,(2)(2).0(1)?,(2)(3)]tricosa-1,3,5,8,10,12,15,17,20,22-decaene-7,19-dione12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione123940-54-5149457-83-01H-Cyclohepta[ghi]perylene-6,11-dione,3-acetyl-5,12-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-Hypocrellin B?Hypocrellin C

Cross References

Trusted external identifiers retained for this final record.

Cas
149457-83-0
Herb
HBIN029843HBIN029844HBIN043928
Npass
NPC490956
Tcmid
19821
Tcmsp
MOL010339MOL010342
Sym Map
SMIT11395SMIT11398
Tcm Id
183472297622977
Pub Chem
1023768
Tcmbank
TCMBANKIN017287TCMBANKIN033814TCMBANKIN059748
Etcm Ingredient
shiraiachrome C
Itcmdb Generated
ITX-INGREDIENT-4CC16F3062F7ITX-INGREDIENT-9A79B9BB18B8

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,34-35H,7H2,1-6H3
Mol Wt
528.5130000000003
Smiles
CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
Mol Log P
4.259600000000004
Version
v1,v2
In Ch Ikey
SBMXTMAIKRQSQE-UHFFFAOYSA-N
Ob Score
17.4100492617.41004926;8.15036390617.410049;8.150364
Suppress
0
Tcm Name2
ZHU XUANG
Mol2 Path
/TCM_database/2007_3d_all/19836.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Bamboo Yellow*
Drug Likeness
0.254
Num Hacceptors
9
Isomeric Smiles
CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
Molecule Weight
528.54
Canonical Smiles
CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
Herb Alias Names
Hypocrellin C123940-54-5149457-83-012-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione1H-Cyclohepta[ghi]perylene-6,11-dione,3-acetyl-5,12-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-Shiraiachrome CHypocrellin B?12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo(13.8.0.02,11.03,8.04,22.018,23)tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.0(2),(1)(1).0(3),?.0?,(2)(2).0(1)?,(2)(3)]tricosa-1,3,5,8,10,12,15,17,20,22-decaene-7,19-dione
Molecular Weight
528.140
Molecular Weight
0528.5 g/mol
Molecular Formula
C30H24O9
Molecular Formula
C30H24O9
Molecular Formula
C30H24O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.237
Quantitative Estimate Of Drug Likeness（Qed）
0.227