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
- 16250
- Core Entity Id
- 21231
- Source Entity Count
- 1
- Preferred Name
- Daturilinol
- Name En
- Pubchem Id
- 5316315
- Smiles Canonical
- CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5CO)C)CC=C6C3(C(=O)C=CC6)C
- Molecular Formula
- C28H38O5
- Molecular Weight
- 454.6070
- Inchikey
- VSAQSLOWFUCUJI-PCFFNNTQSA-N
- Inchi
- InChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1
- Isomeric Smiles
- C[C@]12CCC3C(C1CCC2C4CO[C@]5(C[C@@H]4OC(=O)C5CO)C)CC=C6[C@@]3(C(=O)C=CC6)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2396
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daturilinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daturilinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daturilinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
daturilinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229093
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229093
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-oneCHEBI:229093
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022757
Npass
NPC137478
Tcmid
4673
Tcm Id
22319
Pub Chem
5316315
Tcmbank
TCMBANKIN036557
Etcm Ingredient
Daturilinol
Itcmdb Generated
ITX-INGREDIENT-21F63575BADD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1
Mol Wt
454.6070000000003
Smiles
CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5CO)C)CC=C6C3(C(=O)C=CC6)C
Mol Log P
4.239600000000004
In Ch Ikey
VSAQSLOWFUCUJI-PCFFNNTQSA-N
Num Hdonors
1
Drug Likeness
0.499
Num Hacceptors
5
Isomeric Smiles
C[C@]12CCC3C(C1CCC2C4CO[C@]5(C[C@@H]4OC(=O)C5CO)C)CC=C6[C@@]3(C(=O)C=CC6)C
Canonical Smiles
CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5CO)C)CC=C6C3(C(=O)C=CC6)C
Herb Alias Names
CHEBI:229093(1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Molecular Weight
454.270
Molecular Weight
0
Molecular Formula
C28H38O5
Molecular Formula
C28H38O5
Molecular Formula
C28H38O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.632