Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8240
- Core Entity Id
- 12332
- Source Entity Count
- 1
- Preferred Name
- 7beta,18-dihydroxydehydroabietanol
- Name En
- Pubchem Id
- 21632835
- Smiles Canonical
- CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2O)(C)CO)C
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- PORHOKHIMOFMMH-LWYYNNOASA-N
- Inchi
- InChI=1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18-,19-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@@H]2O)(C)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3035
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7beta,18-dihydroxydehydroabietanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7beta,18-dihydroxydehydroabietanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,4aS,9S,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aS,9S,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL598565
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL598565
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4aS,9S,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-olCHEMBL598565
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013072
Npass
NPC149455
Tcmid
41123
Pub Chem
21632835
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18-,19-,20+/m0/s1
Mol Wt
302.458
Mol Log P
4.303500000000004
In Ch Ikey
PORHOKHIMOFMMH-LWYYNNOASA-N
Num Hdonors
2
Drug Likeness
0.855
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@@H]2O)(C)CO)C
Canonical Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2O)(C)CO)C
Herb Alias Names
CHEMBL598565(1R,4aS,9S,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Molecular Formula
C20H30O2
Num Rotatable Bonds
2