Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21146
- Core Entity Id
- 26691
- Source Entity Count
- 1
- Preferred Name
- Helibisabonol a
- Name En
- Pubchem Id
- 636832
- Smiles Canonical
- CC1=CC(=C(C=C1O)C(C)CCC(C(C)(C)O)O)O
- Molecular Formula
- C15H24O4
- Molecular Weight
- 268.3530
- Inchikey
- TXJTUGYAWQRATI-OTYXRUKQSA-N
- Inchi
- InChI=1S/C15H24O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h7-9,14,16-19H,5-6H2,1-4H3/t9-,14+/m1/s1
- Isomeric Smiles
- CC1=CC(=C(C=C1O)[C@H](C)CC[C@@H](C(C)(C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4217
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helibisabonol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Helibisabonol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Helibisabonol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
helibisabonol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-benzenediol, 2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-benzenediol, 2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-5-methylbenzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4,5-Dihydroxy-1,5-dimethyl-hexyl)-5-methyl-benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4,5-Dihydroxy-1,5-dimethyl-hexyl)-5-methyl-benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylbenzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
497931-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
497931-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-2-((1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl)-5-methylbenzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methylbenzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-benzenediol, 2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methyl-2-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-5-methylbenzene-1,4-diol2-(4,5-Dihydroxy-1,5-dimethyl-hexyl)-5-methyl-benzene-1,4-diol2-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylbenzene-1,4-diol497931-67-6rel-2-((1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl)-5-methylbenzene-1,4-diolrel-2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methylbenzene-1,4-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028943
Npass
NPC170861
Tcmid
9297
Pub Chem
636832
Tcmbank
TCMBANKIN048140
Etcm Ingredient
Helibisabonol A
Itcmdb Generated
ITX-INGREDIENT-75E874559C0F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h7-9,14,16-19H,5-6H2,1-4H3/t9-,14+/m1/s1
Mol Wt
268.353
Smiles
CC1=CC(=C(C=C1O)C(C)CCC(C(C)(C)O)O)O
Mol Log P
2.421720000000001
In Ch Ikey
TXJTUGYAWQRATI-OTYXRUKQSA-N
Mol2 Path
/TCM_database/2007_3d_all/09298.mol2
Reference
1927
Num Hdonors
4
Drug Likeness
0.618
Num Hacceptors
4
Isomeric Smiles
CC1=CC(=C(C=C1O)[C@H](C)CC[C@@H](C(C)(C)O)O)O
Canonical Smiles
CC1=CC(=C(C=C1O)C(C)CCC(C(C)(C)O)O)O
Herb Alias Names
2-(4,5-Dihydroxy-1,5-dimethyl-hexyl)-5-methyl-benzene-1,4-diol1,4-benzenediol, 2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methyl-2-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylbenzene-1,4-diolrel-2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methylbenzene-1,4-diol1,4-benzenediol, 2-((1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl)-5-methyl-2-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-5-methylbenzene-1,4-diolrel-2-((1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl)-5-methylbenzene-1,4-diol497931-67-6
Molecular Weight
268.170
Molecular Weight
268.35 g/mol
Molecular Formula
C15H24O4
Molecular Formula
C15H24O4
Molecular Formula
C15H24O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.618