Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 547
- Core Entity Id
- 3801
- Source Entity Count
- 1
- Preferred Name
- 2,3-epoxybakuchiol
- Name En
- Pubchem Id
- 15818782
- Smiles Canonical
- CC1(C(O1)CCC(C)(C=C)C=CC2=CC=C(C=C2)O)C
- Molecular Formula
- C18H24O2
- Molecular Weight
- 272.3880
- Inchikey
- WHJYECILXDIKJA-AVNQGEAYSA-N
- Inchi
- InChI=1S/C18H24O2/c1-5-18(4,13-11-16-17(2,3)20-16)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19H,1,11,13H2,2-4H3/b12-10+/t16?,18-/m0/s1
- Isomeric Smiles
- CC1(C(O1)CC[C@@](C)(C=C)/C=C/C2=CC=C(C=C2)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5553
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Epoxybakuchiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-epoxybakuchiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-epoxybakuchiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12,13-epoxybakuchiol
Role
alias
Source
HERB_v2
Preferred
No
Name
12,13-epoxybakuchiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-((1E,3S)-3-(2-(3,3-dimethyloxiran-2-yl)ethyl)-3-methylpenta-1,4-dienyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1E,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylpenta-1,4-dienyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50478314
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50478314
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL405046
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL405046
Role
alias
Source
itcmdb_public
Preferred
No
Name
12,13-dihydro-12,13-epoxybabakuchiol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
12,13-epoxybakuchiol4-((1E,3S)-3-(2-(3,3-dimethyloxiran-2-yl)ethyl)-3-methylpenta-1,4-dienyl)phenol4-[(1E,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylpenta-1,4-dienyl]phenolBDBM50478314CHEMBL40504612,13-dihydro-12,13-epoxybabakuchiol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004090HBIN000533
Npass
NPC62351
Tcmid
4111142386
Pub Chem
1581878210540133
Tcmbank
TCMBANKIN059474
Etcm Ingredient
2,3-Epoxybakuchiol
Itcmdb Generated
ITX-INGREDIENT-F6C77C76519B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O2/c1-5-18(4,13-11-16-17(2,3)20-16)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19H,1,11,13H2,2-4H3/b12-10+/t16?,18-/m0/s1
Mol Wt
272.388
Smiles
CC1(C(O1)CCC(C)(C=C)C=CC2=CC=C(C=C2)O)C
Mol Log P
4.555300000000005
In Ch Ikey
WHJYECILXDIKJA-AVNQGEAYSA-N
Num Hdonors
1
Drug Likeness
0.608
Num Hacceptors
2
Isomeric Smiles
CC1(C(O1)CC[C@@](C)(C=C)/C=C/C2=CC=C(C=C2)O)C
Canonical Smiles
CC1(C(O1)CCC(C)(C=C)C=CC2=CC=C(C=C2)O)C
Herb Alias Names
12,13-epoxybakuchiolCHEMBL4050464-((1E,3S)-3-(2-(3,3-dimethyloxiran-2-yl)ethyl)-3-methylpenta-1,4-dienyl)phenol4-[(1E,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylpenta-1,4-dienyl]phenolBDBM50478314
Molecular Weight
272.180
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.537
Quantitative Estimate Of Drug Likeness（Qed）
0.608