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
- 16283
- Core Entity Id
- 21268
- Source Entity Count
- 1
- Preferred Name
- Davidiol a
- Name En
- Pubchem Id
- 11614520
- Smiles Canonical
- C1=CC(=CC=C1C2C(C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O
- Molecular Formula
- C42H32O9
- Molecular Weight
- 680.7090
- Inchikey
- QDEHKEFWCRAFDN-HOWWATCWSA-N
- Inchi
- InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@@H]2[C@H]([C@@H]3[C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.7554
- Num H Donors
- 8
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Davidiol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Davidiol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
davidiol a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022804
Npass
NPC111295
Tcmid
4694
Pub Chem
11614520
Tcmbank
TCMBANKIN044754
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42-/m1/s1
Mol Wt
680.7090000000004
Smiles
C1=CC(=CC=C1C2C(C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O
Mol Log P
7.755400000000002
In Ch Ikey
QDEHKEFWCRAFDN-HOWWATCWSA-N
Mol2 Path
/TCM_database/2007_3d_all/04695.mol2
Reference
3935
Num Hdonors
8
Drug Likeness
0.093
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H]([C@@H]3[C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O
Molecular Weight
680.7 g/mol
Molecular Formula
C42H32O9
Molecular Formula
C42H32O9
Num Rotatable Bonds
4