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
- 1307
- Core Entity Id
- 4645
- Source Entity Count
- 1
- Preferred Name
- 26-nor-8-oxo-alpha-onocerin
- Name En
- Pubchem Id
- 14447050
- Smiles Canonical
- CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C(=O)CCC4C3(CCC(C4(C)C)O)C)C
- Molecular Formula
- C29H48O3
- Molecular Weight
- 444.7000
- Inchikey
- DVVFWIFZKRQOJA-YNGDVNFKSA-N
- Inchi
- InChI=1S/C29H48O3/c1-18-8-12-22-26(2,3)24(31)14-16-28(22,6)19(18)9-10-20-21(30)11-13-23-27(4,5)25(32)15-17-29(20,23)7/h19-20,22-25,31-32H,1,8-17H2,2-7H3/t19-,20-,22-,23-,24-,25-,28+,29+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=O)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.3187
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
26-nor-8-oxo-alpha-onocerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
26-nor-8-oxo-alpha-onocerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4AR,6S,8aS)-6-hydroxy-1-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4AR,6S,8aS)-6-hydroxy-1-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
125124-68-7
Role
alias
Source
HERB_v2
Preferred
No
Name
125124-68-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
26-Nor-8,14-secogammacer-14(27)-en-8-one,3,21-dihydroxy-,(3beta,21alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
26-Nor-8,14-secogammacer-14(27)-en-8-one,3,21-dihydroxy-,(3beta,21alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
26-r-8-oxo-alpha-ocerin
Role
alias
Source
HERB_v2
Preferred
No
Name
26-r-8-oxo-alpha-ocerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962271
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962271
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10265
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10265
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4AR,6S,8aS)-6-hydroxy-1-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one(1R,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one125124-68-726-Nor-8,14-secogammacer-14(27)-en-8-one,3,21-dihydroxy-,(3beta,21alpha)-26-r-8-oxo-alpha-ocerinAKOS032962271FS-10265
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004960
Npass
NPC307203
Tcmid
15777
Pub Chem
14447050
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48O3/c1-18-8-12-22-26(2,3)24(31)14-16-28(22,6)19(18)9-10-20-21(30)11-13-23-27(4,5)25(32)15-17-29(20,23)7/h19-20,22-25,31-32H,1,8-17H2,2-7H3/t19-,20-,22-,23-,24-,25-,28+,29+/m0/s1
Mol Wt
444.7000000000002
Mol Log P
6.31870000000001
In Ch Ikey
DVVFWIFZKRQOJA-YNGDVNFKSA-N
Num Hdonors
2
Drug Likeness
0.501
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=O)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O
Canonical Smiles
CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C(=O)CCC4C3(CCC(C4(C)C)O)C)C
Herb Alias Names
125124-68-726-r-8-oxo-alpha-ocerin(1R,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one26-Nor-8,14-secogammacer-14(27)-en-8-one,3,21-dihydroxy-,(3beta,21alpha)-AKOS032962271FS-10265(1R,4AR,6S,8aS)-6-hydroxy-1-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one
Molecular Formula
C29H48O3
Num Rotatable Bonds
3