ITCMDBv1
IngredientID 10000

Albanol a

C34H26O8

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10000
Core Entity Id
14282
Source Entity Count
1
Preferred Name
Albanol a
Name En
Pubchem Id
102384790
Smiles Canonical
CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
Molecular Formula
C34H26O8
Molecular Weight
562.5740
Inchikey
MJJWBJFYYRAYKU-OPKNDJPNSA-N
Inchi
InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1
Isomeric Smiles
CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
Cas Id
Ob Score
Mol Logp
7.0992
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.1440
Polar Surface Area
133.0000
Molecular Volume
354.0000
Alogp
7.0000

Names

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

Name
Albanol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Albanol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Albanol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Albanol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
albanol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo(11.7.1.03,8.09,21.014,19)henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(((2S)-2-(((2S)-2-amino-5-((amino-(sulfoamino)phosphoryl)amino)pentanoyl)amino)propanoyl)amino)-6-guanidino-hexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoyl]amino]propanoyl]amino]-6-guanidino-hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
87085-00-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
87085-00-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Albanol A
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50251015
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2544
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2544
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL445265
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL445265
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454705
Role
alias
Source
TCMBank
Preferred
No
Name
MJJWBJFYYRAYKU-WLKQUGLZSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Mulberrofuran G
Role
alias
Source
HERB_v2
Preferred
No
Name
Mulberrofuran G
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 649229
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 649229
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo(11.7.1.03,8.09,21.014,19)henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol(1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol(2S)-2-(((2S)-2-(((2S)-2-amino-5-((amino-(sulfoamino)phosphoryl)amino)pentanoyl)amino)propanoyl)amino)-6-guanidino-hexanoic acid(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoyl]amino]propanoyl]amino]-6-guanidino-hexanoic acid87085-00-5BDBM50251015CHEBI:2544CHEMBL445265CHEMBL454705MJJWBJFYYRAYKU-WLKQUGLZSA-NMulberrofuran GNSC 649229

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015062
Npass
NPC59491
Tcmid
846
Sym Map
SMIT14219
Pub Chem
102384790441780445672189959532
Tcmbank
TCMBANKIN041874
Etcm Ingredient
Albanol A
Itcmdb Generated
ITX-INGREDIENT-BAE43ECF7DD1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1
Mol Wt
562.5740000000004
Smiles
CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
37 Flag
37
C Count
34
Mol Log P
7.09920000000001
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MJJWBJFYYRAYKU-OPKNDJPNSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/00846.mol2
Reference
658, 3090, 5038
Num Hdonors
5
Num H Donors
5
Drug Likeness
0.144
Num Hacceptors
8
Isomeric Smiles
CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
Num H Acceptors
7
Canonical Smiles
CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
Herb Alias Names
Mulberrofuran GCHEBI:254487085-00-5(1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diolNSC 649229CHEMBL445265(1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo(11.7.1.03,8.09,21.014,19)henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol(2S)-2-(((2S)-2-(((2S)-2-amino-5-((amino-(sulfoamino)phosphoryl)amino)pentanoyl)amino)propanoyl)amino)-6-guanidino-hexanoic acid(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoyl]amino]propanoyl]amino]-6-guanidino-hexanoic acid
Molecular Weight
562.160
Molecular Volume
354
Molecular Weight
562.6 g/mol
Molecule Formula
C34H26O8
Molecular Formula
C34H26O8
Molecular Formula
C34H26O8
Molecular Formula
C34H26O8
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
133
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.144