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
- 28167
- Core Entity Id
- 34493
- Source Entity Count
- 1
- Preferred Name
- Occidentalol ii
- Name En
- Pubchem Id
- 14285099
- Smiles Canonical
- CC1(CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)C1)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)O
- Molecular Formula
- C32H30O10
- Molecular Weight
- 574.5820
- Inchikey
- NYURKVQAEBXAOF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H30O10/c1-31(39)9-17-23(15-5-13(41-3)7-19(33)25(15)29(37)27(17)21(35)11-31)24-16-6-14(42-4)8-20(34)26(16)30(38)28-18(24)10-32(2,40)12-22(28)36/h5-8,33-34,37-40H,9-12H2,1-4H3
- Isomeric Smiles
- CC1(CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)C1)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2594
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Occidentalol ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Occidentalol ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
occidentalol ii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037687
Npass
NPC113593
Tcmid
15905
Pub Chem
14285099
Tcmbank
TCMBANKIN044239
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H30O10/c1-31(39)9-17-23(15-5-13(41-3)7-19(33)25(15)29(37)27(17)21(35)11-31)24-16-6-14(42-4)8-20(34)26(16)30(38)28-18(24)10-32(2,40)12-22(28)36/h5-8,33-34,37-40H,9-12H2,1-4H3
Mol Wt
574.5820000000004
Smiles
CC1(CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)C1)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)O
Mol Log P
4.259400000000007
In Ch Ikey
NYURKVQAEBXAOF-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15915.mol2
Reference
2913
Num Hdonors
6
Drug Likeness
0.207
Num Hacceptors
10
Isomeric Smiles
CC1(CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)C1)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)O
Canonical Smiles
CC1(CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)C1)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)O
Molecular Weight
574.6 g/mol
Molecular Formula
C32H30O10
Molecular Formula
C32H30O10
Num Rotatable Bonds
3