Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13462
- Core Entity Id
- 18133
- Source Entity Count
- 1
- Preferred Name
- Calliterpenone
- Name En
- Pubchem Id
- 11616742
- Smiles Canonical
- CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(C4)(CO)O)C
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- MPDUJZZNNBJFAB-NBUFYSGYSA-N
- Inchi
- InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3216
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calliterpenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calliterpenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calliterpenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calliterpenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
calliterpenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4R,9R,10S,13R,14R)-14-Hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R,9R,10S,13R,14R)-14-Hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
38602-53-8
Role
alias
Source
HERB_v2
Preferred
No
Name
38602-53-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734972
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734972
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701317302
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701317302
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abbeokutone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
abbeokutone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16,17-dihydroxykauran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
16836-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001006
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735596
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001023
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169765-01
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4R,9R,10S,13R,14R)-14-Hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one38602-53-8AKOS040734972DTXSID701317302Abbeokutone16,17-dihydroxykauran-3-one16836-28-5ACon1_001006AKOS040735596MEGxp0_001023NCGC00169765-01
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019393HBIN014215
Npass
NPC213696NPC165124
Tcmid
297932889
Sym Map
SMIT22791
Tcm Id
6015
Pub Chem
11616742120163762387202723872131
Tcmbank
TCMBANKIN003994TCMBANKIN013137
Etcm Ingredient
Calliterpenone
Itcmdb Generated
ITX-INGREDIENT-2B68150C6317ITX-INGREDIENT-EF5DD0DD9132
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20+/m1/s1
Mol Wt
320.473
Smiles
CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(C4)(CO)O)C
Mol Log P
3.321600000000003
Version
v2
In Ch Ikey
MPDUJZZNNBJFAB-NBUFYSGYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.779
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C
Canonical Smiles
CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(C4)(CO)O)C
Herb Alias Names
38602-53-8(1S,4R,9R,10S,13R,14R)-14-Hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-oneDTXSID701317302AKOS040734972
Molecular Weight
320.240
Molecular Weight
320.5 g/mol
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.737
Quantitative Estimate Of Drug Likeness（Qed）
0.779