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
- 28166
- Core Entity Id
- 34492
- Source Entity Count
- 1
- Preferred Name
- Occidentalol i
- Name En
- Pubchem Id
- 14285097
- Smiles Canonical
- CC1=C(C=C2C(=C3CC(CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5CC(CC(=O)C5=C(C6=C(C=C(C=C46)OC)O)O)(C)O)OC
- Molecular Formula
- C33H32O10
- Molecular Weight
- 588.6090
- Inchikey
- FCZJCQLLGYBZJZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C33H32O10/c1-13-22(43-5)8-16-24(18-10-33(3,41)12-21(36)27(18)31(39)28(16)29(13)37)23-15-6-14(42-4)7-19(34)25(15)30(38)26-17(23)9-32(2,40)11-20(26)35/h6-8,34,37-41H,9-12H2,1-5H3
- Isomeric Smiles
- CC1=C(C=C2C(=C3CC(CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.5678
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Occidentalol i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Occidentalol i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
occidentalol i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037686
Tcmid
15904
Pub Chem
14285097
Tcmbank
TCMBANKIN042236
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H32O10/c1-13-22(43-5)8-16-24(18-10-33(3,41)12-21(36)27(18)31(39)28(16)29(13)37)23-15-6-14(42-4)7-19(34)25(15)30(38)26-17(23)9-32(2,40)11-20(26)35/h6-8,34,37-41H,9-12H2,1-5H3
Mol Wt
588.6090000000004
Smiles
CC1=C(C=C2C(=C3CC(CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5CC(CC(=O)C5=C(C6=C(C=C(C=C46)OC)O)O)(C)O)OC
Mol Log P
4.567820000000006
In Ch Ikey
FCZJCQLLGYBZJZ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15914.mol2
Reference
2913
Num Hdonors
6
Drug Likeness
0.199
Num Hacceptors
10
Isomeric Smiles
CC1=C(C=C2C(=C3CC(CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)OC
Canonical Smiles
CC1=C(C=C2C(=C3CC(CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)OC
Molecular Formula
C33H32O10
Molecular Formula
C33H32O10
Num Rotatable Bonds
3