Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11997
- Core Entity Id
- 16502
- Source Entity Count
- 1
- Preferred Name
- Balanophotannin c
- Name En
- Pubchem Id
- 102214391
- Smiles Canonical
- C1C2C(C(C(C(O2)OC(=O)C=CC3=CC(=C(C=C3)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
- C36H26O20
- Molecular Weight
- 778.5840
- Inchikey
- WUIXNJUCTSTFHT-RFTUOVDESA-N
- Inchi
- InChI=1S/C36H26O20/c37-15-3-1-11(5-16(15)38)2-4-22(43)53-36-28(47)32(56-33(48)12-6-17(39)25(44)18(40)7-12)29-21(52-36)10-51-34(49)13-8-19(41)26(45)30-23(13)24-14(35(50)55-29)9-20(42)27(46)31(24)54-30/h1-9,21,28-29,32,36-42,44-47H,10H2/b4-2-/t21-,28+,29-,32+,36-/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)OC(=O)/C=C\C3=CC(=C(C=C3)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
- 2.2002
- Num H Donors
- 10
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.0530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Balanophotannin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Balanophotannin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Balanophotannin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
balanophotannin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017554
Tcmid
2129
Pub Chem
102214391
Tcmbank
TCMBANKIN047697
Etcm Ingredient
Balanophotannin C
Itcmdb Generated
ITX-INGREDIENT-5FE1530F6ABB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H26O20/c37-15-3-1-11(5-16(15)38)2-4-22(43)53-36-28(47)32(56-33(48)12-6-17(39)25(44)18(40)7-12)29-21(52-36)10-51-34(49)13-8-19(41)26(45)30-23(13)24-14(35(50)55-29)9-20(42)27(46)31(24)54-30/h1-9,21,28-29,32,36-42,44-47H,10H2/b4-2-/t21-,28+,29-,32+,36-/m1/s1
Mol Wt
778.5840000000003
Smiles
C1C2C(C(C(C(O2)OC(=O)C=CC3=CC(=C(C=C3)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
2.200200000000003
In Ch Ikey
WUIXNJUCTSTFHT-RFTUOVDESA-N
Mol2 Path
/TCM_database/2007_3d_all/02129.mol2
Reference
4451
Num Hdonors
10
Drug Likeness
0.053
Num Hacceptors
20
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)OC(=O)/C=C\C3=CC(=C(C=C3)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)C=CC3=CC(=C(C=C3)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 Weight
778.100
Molecular Weight
778.6 g/mol
Molecular Formula
C36H26O20
Molecular Formula
C36H26O20
Molecular Formula
C36H26O20
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.775
Quantitative Estimate Of Drug Likeness（Qed）
0.048