Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21508
- Core Entity Id
- 27093
- Source Entity Count
- 1
- Preferred Name
- Hinokiol
- Name En
- Pubchem Id
- 12310492
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)CCC3C2(CCC(C3(C)C)O)C)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- ODFCWXVQZAQDSO-CMKODMSKSA-N
- Inchi
- InChI=1S/C20H30O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17-18,21-22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5166
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hinokiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hinokiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hinokiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
564-73-8
Role
alias
Source
HERB_v2
Preferred
No
Name
564-73-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50483052
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50483052
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1277661
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1277661
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10022
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10022
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL854936
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL854936
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol564-73-8BDBM50483052CHEMBL1277661FS-10022SCHEMBL854936
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029398
Npass
NPC308311
Tcmid
9544
Pub Chem
12310492
Tcmbank
TCMBANKIN049528
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17-18,21-22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1
Mol Wt
302.4579999999999
Smiles
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCC(C3(C)C)O)C)O
Mol Log P
4.516600000000006
In Ch Ikey
ODFCWXVQZAQDSO-CMKODMSKSA-N
Mol2 Path
/TCM_database/2007_3d_all/09545.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.801
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCC(C3(C)C)O)C)O
Herb Alias Names
564-73-8(2S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diolSCHEMBL854936CHEMBL1277661BDBM50483052FS-10022
Molecular Weight
302.5 g/mol
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
1