Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11995
- Core Entity Id
- 16499
- Source Entity Count
- 1
- Preferred Name
- Balanophotannin a
- Name En
- Pubchem Id
- 11216477
- Smiles Canonical
- C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O1)O)O)O)O
- Molecular Formula
- C34H24O21
- Molecular Weight
- 768.5450
- Inchikey
- BGDRNGRDFOPVLI-VKMUAUNDSA-N
- Inchi
- InChI=1S/C34H24O21/c35-12-1-8(2-13(36)21(12)41)30(46)54-29-25(45)34(55-31(47)9-3-14(37)22(42)15(38)4-9)51-18-7-50-32(48)10-5-16(39)23(43)27-19(10)20-11(33(49)53-26(18)29)6-17(40)24(44)28(20)52-27/h1-6,18,25-26,29,34-45H,7H2/t18-,25-,26-,29-,34+/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O1)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5062
- Num H Donors
- 11
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.0700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Balanophotannin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Balanophotannin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Balanophotannin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
balanophotannin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((8R,9R,10R,11S,13R)-2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-7,12,15,24-tetraoxapentacyclo(19.2.1.05,23.08,13.017,22)tetracosa-1(23),2,4,17,19,21-hexaen-9-yl) 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
854050-58-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
854050-58-1
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8R,9R,10R,11S,13R)-2,3,10,19,20-Pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-7,12,15,24-tetraoxapentacyclo[19.2.1.05,23.08,13.017,22]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((8R,9R,10R,11S,13R)-2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-7,12,15,24-tetraoxapentacyclo(19.2.1.05,23.08,13.017,22)tetracosa-1(23),2,4,17,19,21-hexaen-9-yl) 3,4,5-trihydroxybenzoate854050-58-1[(8R,9R,10R,11S,13R)-2,3,10,19,20-Pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-7,12,15,24-tetraoxapentacyclo[19.2.1.05,23.08,13.017,22]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl] 3,4,5-trihydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017552
Tcmid
2127
Pub Chem
11216477
Tcmbank
TCMBANKIN042427
Etcm Ingredient
Balanophotannin A
Itcmdb Generated
ITX-INGREDIENT-D95163EC6A94
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H24O21/c35-12-1-8(2-13(36)21(12)41)30(46)54-29-25(45)34(55-31(47)9-3-14(37)22(42)15(38)4-9)51-18-7-50-32(48)10-5-16(39)23(43)27-19(10)20-11(33(49)53-26(18)29)6-17(40)24(44)28(20)52-27/h1-6,18,25-26,29,34-45H,7H2/t18-,25-,26-,29-,34+/m1/s1
Mol Wt
768.5450000000003
Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O1)O)O)O)O
Mol Log P
1.506200000000002
In Ch Ikey
BGDRNGRDFOPVLI-VKMUAUNDSA-N
Mol2 Path
/TCM_database/2007_3d_all/02127.mol2
Reference
4451
Num Hdonors
11
Drug Likeness
0.07
Num Hacceptors
21
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O1)O)O)O)O
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O1)O)O)O)O
Herb Alias Names
[(8R,9R,10R,11S,13R)-2,3,10,19,20-Pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-7,12,15,24-tetraoxapentacyclo[19.2.1.05,23.08,13.017,22]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl] 3,4,5-trihydroxybenzoate((8R,9R,10R,11S,13R)-2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-7,12,15,24-tetraoxapentacyclo(19.2.1.05,23.08,13.017,22)tetracosa-1(23),2,4,17,19,21-hexaen-9-yl) 3,4,5-trihydroxybenzoate854050-58-1
Molecular Weight
768.080
Molecular Weight
768.5 g/mol
Molecular Formula
C34H24O21
Molecular Formula
C34H24O21
Molecular Formula
C34H24O21
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.075
Quantitative Estimate Of Drug Likeness（Qed）
0.058