Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5944
- Core Entity Id
- 9790
- Source Entity Count
- 1
- Preferred Name
- 4-epiisocembrol
- Name En
- Pubchem Id
- 102364574
- Smiles Canonical
- CC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O
- Molecular Formula
- C20H34O
- Molecular Weight
- 290.4910
- Inchikey
- YAPXSYXFLHDPCK-JFSWIZSLSA-N
- Inchi
- InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9-/t19-,20+/m0/s1
- Isomeric Smiles
- C/C/1=C\CC[C@@](/C=C/[C@H](CC/C(=C\CC1)/C)C(C)C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.8126
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Epiisocembrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-epiisocembrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-epiisocembrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-epiisocembrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010364
Npass
NPC169075
Tcmid
6936
Tcm Id
24354
Pub Chem
102364574
Tcmbank
TCMBANKIN014861
Etcm Ingredient
4-Epiisocembrol
Itcmdb Generated
ITX-INGREDIENT-5A7A92EF8CDF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9-/t19-,20+/m0/s1
Mol Wt
290.4909999999999
Smiles
CC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O
Mol Log P
5.812600000000007
In Ch Ikey
YAPXSYXFLHDPCK-JFSWIZSLSA-N
Num Hdonors
1
Drug Likeness
0.604
Num Hacceptors
1
Isomeric Smiles
C/C/1=C\CC[C@@](/C=C/[C@H](CC/C(=C\CC1)/C)C(C)C)(C)O
Canonical Smiles
CC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O
Molecular Weight
290.260
Molecular Weight
290.5 g/mol
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.604