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
- 16284
- Core Entity Id
- 21269
- Source Entity Count
- 1
- Preferred Name
- Davidiol b
- Name En
- Pubchem Id
- 101945535
- Smiles Canonical
- C1=CC(=CC=C1C2C(C(C3=C2C(=CC(=C3)O)O)C(C4=CC=C(C=C4)O)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
- Molecular Formula
- C42H34O10
- Molecular Weight
- 698.7240
- Inchikey
- UAFPJINRIKXWOZ-MPVUULSWSA-N
- Inchi
- InChI=1S/C42H34O10/c43-24-7-1-20(2-8-24)35-37-31(16-29(48)18-33(37)50)40(41(51)21-3-9-25(44)10-4-21)39(35)32-17-30(49)19-34-38(32)36(23-13-27(46)15-28(47)14-23)42(52-34)22-5-11-26(45)12-6-22/h1-19,35-36,39-51H/t35-,36+,39+,40+,41+,42-/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@@H]2[C@H]([C@@H](C3=C2C(=CC(=C3)O)O)[C@@H](C4=CC=C(C=C4)O)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.3435
- Num H Donors
- 9
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Davidiol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Davidiol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
davidiol b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022805
Npass
NPC191281
Tcmid
4695
Pub Chem
101945535
Tcmbank
TCMBANKIN039190
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H34O10/c43-24-7-1-20(2-8-24)35-37-31(16-29(48)18-33(37)50)40(41(51)21-3-9-25(44)10-4-21)39(35)32-17-30(49)19-34-38(32)36(23-13-27(46)15-28(47)14-23)42(52-34)22-5-11-26(45)12-6-22/h1-19,35-36,39-51H/t35-,36+,39+,40+,41+,42-/m0/s1
Mol Wt
698.7240000000004
Smiles
C1=CC(=CC=C1C2C(C(C3=C2C(=CC(=C3)O)O)C(C4=CC=C(C=C4)O)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Mol Log P
7.343500000000011
In Ch Ikey
UAFPJINRIKXWOZ-MPVUULSWSA-N
Mol2 Path
/TCM_database/2007_3d_all/04696.mol2
Reference
3935
Num Hdonors
9
Drug Likeness
0.085
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H]([C@@H](C3=C2C(=CC(=C3)O)O)[C@@H](C4=CC=C(C=C4)O)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C(C3=C2C(=CC(=C3)O)O)C(C4=CC=C(C=C4)O)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Molecular Weight
698.7 g/mol
Molecular Formula
C42H34O10
Molecular Formula
C42H34O10
Num Rotatable Bonds
6