Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12329
- Core Entity Id
- 16873
- Source Entity Count
- 1
- Preferred Name
- Beta-bisabolol
- Name En
- Pubchem Id
- 12300146
- Smiles Canonical
- CC1=CCC(CC1)(C(C)CCC=C(C)C)O
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- WTVHAMTYZJGJLJ-LSDHHAIUSA-N
- Inchi
- InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15+/m0/s1
- Isomeric Smiles
- CC1=CC[C@@](CC1)([C@@H](C)CCC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2302
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-bisabolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-bisabolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S)-4-METHYL-1-[(2S)-6-METHYLHEPT-5-EN-2-YL]CYCLOHEX-3-EN-1-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-4-METHYL-1-[(2S)-6-METHYLHEPT-5-EN-2-YL]CYCLOHEX-3-EN-1-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
15352-77-9
Role
alias
Source
HERB_v2
Preferred
No
Name
15352-77-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S-(R*,R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S-(R*,R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
BETA-BISABOLOL (USP-RS)
Role
alias
Source
HERB_v2
Preferred
No
Name
BETA-BISABOLOL (USP-RS)
Role
alias
Source
itcmdb_public
Preferred
No
Name
LP618AV2EA
Role
alias
Source
HERB_v2
Preferred
No
Name
LP618AV2EA
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-LP618AV2EA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LP618AV2EA
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S)-4-METHYL-1-[(2S)-6-METHYLHEPT-5-EN-2-YL]CYCLOHEX-3-EN-1-OL.beta.-Bisabolol15352-77-93-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S-(R*,R*))-BETA-BISABOLOL (USP-RS)LP618AV2EAUNII-LP618AV2EAb-Bisabolol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017988
Tcmid
2414
Pub Chem
12300146
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15+/m0/s1
Mol Wt
222.372
Mol Log P
4.230200000000005
In Ch Ikey
WTVHAMTYZJGJLJ-LSDHHAIUSA-N
Num Hdonors
1
Drug Likeness
0.706
Num Hacceptors
1
Isomeric Smiles
CC1=CC[C@@](CC1)([C@@H](C)CCC=C(C)C)O
Canonical Smiles
CC1=CCC(CC1)(C(C)CCC=C(C)C)O
Herb Alias Names
15352-77-9b-BisabololLP618AV2EAUNII-LP618AV2EA.beta.-Bisabolol3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S-(R*,R*))-BETA-BISABOLOL (USP-RS)BETA-BISABOLOL [USP-RS](1S)-4-METHYL-1-[(2S)-6-METHYLHEPT-5-EN-2-YL]CYCLOHEX-3-EN-1-OL
Molecular Formula
C15H26O
Num Rotatable Bonds
4