Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11863
- Core Entity Id
- 16353
- Source Entity Count
- 1
- Preferred Name
- Avarol
- Name En
- Pubchem Id
- 72185
- Smiles Canonical
- CC1CCC2(C(C1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C
- Molecular Formula
- C21H30O2
- Molecular Weight
- 314.4690
- Inchikey
- JSPUCPNQXKTYRO-LWILDLIXSA-N
- Inchi
- InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19,22-23H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4391
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Avarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Avarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
avarol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
55303-98-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
55303-98-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Avrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Avrol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459814
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80203850
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80203850
Role
alias
Source
HERB_v2
Preferred
No
Name
KZX416VN2B
Role
alias
Source
itcmdb_public
Preferred
No
Name
KZX416VN2B
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 306951
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-306951
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-KZX416VN2B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KZX416VN2B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol55303-98-5AvrolCHEMBL459814DTXSID80203850KZX416VN2BNSC 306951NSC-306951UNII-KZX416VN2B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017393
Npass
NPC266937
Tcm Id
1097910980
Pub Chem
72185
Tcmbank
TCMBANKIN018081
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19,22-23H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1
Mol Wt
314.4690000000001
Smiles
CC1CCC2(C(C1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C
Mol Log P
5.439100000000006
In Ch Ikey
JSPUCPNQXKTYRO-LWILDLIXSA-N
Num Hdonors
2
Drug Likeness
0.564
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C
Canonical Smiles
CC1CCC2(C(C1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C
Herb Alias Names
55303-98-5AvrolUNII-KZX416VN2BKZX416VN2BNSC 3069512-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diolCHEMBL459814DTXSID80203850NSC-306951
Molecular Weight
314.5 g/mol
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Num Rotatable Bonds
2