Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10173
- Core Entity Id
- 14470
- Source Entity Count
- 1
- Preferred Name
- Aloeemodin bianthrone
- Name En
- Pubchem Id
- 11706168
- Smiles Canonical
- C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)CO
- Molecular Formula
- C30H22O8
- Molecular Weight
- 510.4980
- Inchikey
- UKTUEGXCIOJVKY-ZEQRLZLVSA-N
- Inchi
- InChI=1S/C30H22O8/c31-11-13-7-17-23(15-3-1-5-19(33)25(15)29(37)27(17)21(35)9-13)24-16-4-2-6-20(34)26(16)30(38)28-18(24)8-14(12-32)10-22(28)36/h1-10,23-24,31-36H,11-12H2/t23-,24-/m0/s1
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.5464
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aloeemodin Bianthrone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aloeemodin Bianthrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aloeemodin bianthrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aloeemodin bianthrone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aloeemodin bianthrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aloeemodin bianthrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9S)-2,2'-Bis(hydroxymethyl)-4,4',5,5'-tetrahydroxy-9,9',10,10'-tetrahydro-9alpha,9'alpha-bianthracene-10,10'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(9S)-2,2'-Bis(hydroxymethyl)-4,4',5,5'-tetrahydroxy-9,9',10,10'-tetrahydro-9alpha,9'alpha-bianthracene-10,10'-dione
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9S)-2,2'-Bis(hydroxymethyl)-4,4',5,5'-tetrahydroxy-9,9',10,10'-tetrahydro-9alpha,9'alpha-bianthracene-10,10'-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015288
Npass
NPC71818
Tcmid
968
Sym Map
SMIT14253
Pub Chem
11706168
Tcmbank
TCMBANKIN044803
Etcm Ingredient
Aloeemodin bianthrone
Itcmdb Generated
ITX-INGREDIENT-830D01B2D9CC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H22O8/c31-11-13-7-17-23(15-3-1-5-19(33)25(15)29(37)27(17)21(35)9-13)24-16-4-2-6-20(34)26(16)30(38)28-18(24)8-14(12-32)10-22(28)36/h1-10,23-24,31-36H,11-12H2/t23-,24-/m0/s1
Mol Wt
510.4980000000003
Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)CO
Mol Log P
3.546400000000002
Version
v1,v2
In Ch Ikey
UKTUEGXCIOJVKY-ZEQRLZLVSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/00968.mol2
Reference
2274
Num Hdonors
6
Drug Likeness
0.244
Num Hacceptors
8
Isomeric Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)CO
Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)CO
Molecular Weight
510.130
Molecular Weight
510.5 g/mol
Molecule Formula
C30H22O8
Molecular Formula
C30H22O8
Molecular Formula
C30H22O8
Molecular Formula
C30H22O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.606
Quantitative Estimate Of Drug Likeness（Qed）
0.151