Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2701
- Core Entity Id
- 6191
- Source Entity Count
- 1
- Preferred Name
- (2s,2''s)-7,7''-di-o-methyltetrahydroamento-flavone
- Name En
- Pubchem Id
- 10325701
- Smiles Canonical
- COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(CC5=O)C6=CC=C(C=C6)O)O)OC)O
- Molecular Formula
- C32H26O10
- Molecular Weight
- 570.5500
- Inchikey
- VAXDHDRILRWGDK-UIOOFZCWSA-N
- Inchi
- InChI=1S/C32H26O10/c1-39-18-10-21(35)30-22(36)12-26(41-28(30)11-18)16-5-8-20(34)19(9-16)29-27(40-2)14-24(38)31-23(37)13-25(42-32(29)31)15-3-6-17(33)7-4-15/h3-11,14,25-26,33-35,38H,12-13H2,1-2H3/t25-,26-/m0/s1
- Isomeric Smiles
- COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4O[C@@H](CC5=O)C6=CC=C(C=C6)O)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6062
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2s,2''s)-7,7''-di-o-methyltetrahydroamento-flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,2''s)-7,7''-di-o-methyltetrahydroamento-flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,2''s)-7,7''-di-o-methyltetrahydroamento-flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006611
Tcmid
6408
Pub Chem
10325701
Tcmbank
TCMBANKIN000550
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H26O10/c1-39-18-10-21(35)30-22(36)12-26(41-28(30)11-18)16-5-8-20(34)19(9-16)29-27(40-2)14-24(38)31-23(37)13-25(42-32(29)31)15-3-6-17(33)7-4-15/h3-11,14,25-26,33-35,38H,12-13H2,1-2H3/t25-,26-/m0/s1
Mol Wt
570.5500000000004
Smiles
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(CC5=O)C6=CC=C(C=C6)O)O)OC)O
Mol Log P
5.606200000000007
In Ch Ikey
VAXDHDRILRWGDK-UIOOFZCWSA-N
Num Hdonors
4
Drug Likeness
0.238
Num Hacceptors
10
Isomeric Smiles
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4O[C@@H](CC5=O)C6=CC=C(C=C6)O)O)OC)O
Canonical Smiles
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(CC5=O)C6=CC=C(C=C6)O)O)OC)O
Molecular Weight
570.5 g/mol
Molecular Formula
C32H26O10
Molecular Formula
C32H26O10
Num Rotatable Bonds
5