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
- 21623
- Core Entity Id
- 27220
- Source Entity Count
- 1
- Preferred Name
- Hongencaotone
- Name En
- Pubchem Id
- 10326402
- Smiles Canonical
- CC(C)C1=CC2=CC3C4(C(CCCC4(C2=C(C1=O)O)C)(C)C)OC5=C(C=C6C(=O)C=C7C(CCCC7(C6=C5O3)C)(C)C)C(C)C
- Molecular Formula
- C40H50O5
- Molecular Weight
- 610.8350
- Inchikey
- FDZOSTAWHXJLCT-TURKYLLISA-N
- Inchi
- InChI=1S/C40H50O5/c1-21(2)24-17-23-18-29-40(37(7,8)14-12-16-39(40,10)30(23)33(43)32(24)42)45-34-25(22(3)4)19-26-27(41)20-28-36(5,6)13-11-15-38(28,9)31(26)35(34)44-29/h17-22,29,43H,11-16H2,1-10H3/t29-,38-,39+,40+/m1/s1
- Isomeric Smiles
- CC(C)C1=CC2=C[C@@H]3[C@]4([C@](C2=C(C1=O)O)(CCCC4(C)C)C)OC5=C(C=C6C(=O)C=C7[C@](C6=C5O3)(CCCC7(C)C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.4127
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hongencaotone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hongencaotone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hongencaotone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hongencaotone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.01,26.03,16.06,15.09,14.020,25]triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.01,26.03,16.06,15.09,14.020,25]triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
355419-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
355419-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508942
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508942
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.01,26.03,16.06,15.09,14.020,25]triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione355419-84-0CHEMBL508942
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029527
Npass
NPC139906
Tcmid
9628
Pub Chem
10326402
Tcmbank
TCMBANKIN048284
Etcm Ingredient
Hongencaotone
Itcmdb Generated
ITX-INGREDIENT-FE498C7E0F33
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H50O5/c1-21(2)24-17-23-18-29-40(37(7,8)14-12-16-39(40,10)30(23)33(43)32(24)42)45-34-25(22(3)4)19-26-27(41)20-28-36(5,6)13-11-15-38(28,9)31(26)35(34)44-29/h17-22,29,43H,11-16H2,1-10H3/t29-,38-,39+,40+/m1/s1
Mol Wt
610.8350000000003
Smiles
CC(C)C1=CC2=CC3C4(C(CCCC4(C2=C(C1=O)O)C)(C)C)OC5=C(C=C6C(=O)C=C7C(CCCC7(C6=C5O3)C)(C)C)C(C)C
Mol Log P
9.4127
In Ch Ikey
FDZOSTAWHXJLCT-TURKYLLISA-N
Mol2 Path
/TCM_database/2007_3d_all/09629.mol2
Reference
3072
Num Hdonors
1
Drug Likeness
0.361
Num Hacceptors
5
Isomeric Smiles
CC(C)C1=CC2=C[C@@H]3[C@]4([C@](C2=C(C1=O)O)(CCCC4(C)C)C)OC5=C(C=C6C(=O)C=C7[C@](C6=C5O3)(CCCC7(C)C)C)C(C)C
Canonical Smiles
CC(C)C1=CC2=CC3C4(C(CCCC4(C2=C(C1=O)O)C)(C)C)OC5=C(C=C6C(=O)C=C7C(CCCC7(C6=C5O3)C)(C)C)C(C)C
Herb Alias Names
(1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.01,26.03,16.06,15.09,14.020,25]triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione(1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo(16.12.0.01,26.03,16.06,15.09,14.020,25)triaconta-3,5,8,15,19,21,24-heptaene-7,23-dioneCHEMBL508942355419-84-0
Molecular Weight
610.370
Molecular Weight
610.8 g/mol
Molecular Formula
C40H50O5
Molecular Formula
C40H50O5
Molecular Formula
C40H50O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.331