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
- 39055
- Core Entity Id
- 70201
- Source Entity Count
- 1
- Preferred Name
- 17-hydroxy-16beta-ent-kauran-19-al
- Name En
- Pubchem Id
- 469214
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)CO)C)C=O
- Molecular Formula
- C20H32O2
- Molecular Weight
- 304.4740
- Inchikey
- ACXLVKYMISNUFD-TVDWJPPWSA-N
- Inchi
- InChI=1S/C20H32O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h13-17,21H,3-12H2,1-2H3/t14-,15-,16?,17?,18-,19+,20?/m0/s1
- Isomeric Smiles
- C[C@]1(CCC[C@@]2(C1CCC34C2CC[C@@H](C3)[C@@H](C4)CO)C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 4.2067
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17-Hydroxy-16-beta-ent-kauran-19-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17-hydroxy-16beta-ent-kauran-19-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17-hydroxy-16beta-ent-kauran-19-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17-Hydroxy-16.beta.-ent-kauran-19-al
Role
alias
Source
HERB_v2
Preferred
No
Name
17-Hydroxy-16.beta.-ent-kauran-19-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxymethyl(dimethyl)[?]carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxymethyl(dimethyl)[?]carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17-Hydroxy-16-beta-ent-kauran-19-al17-Hydroxy-16.beta.-ent-kauran-19-alhydroxymethyl(dimethyl)[?]carbaldehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002050
Tcmid
10274
Pub Chem
469214
Etcm Ingredient
17-Hydroxy-16-beta-ent-kauran-19-al
Itcmdb Generated
ITX-INGREDIENT-8A01FBBE4FD6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h13-17,21H,3-12H2,1-2H3/t14-,15-,16?,17?,18-,19+,20?/m0/s1
Mol Wt
304.474
Mol Log P
4.206700000000003
In Ch Ikey
ACXLVKYMISNUFD-TVDWJPPWSA-N
Num Hdonors
1
Drug Likeness
0.776
Num Hacceptors
2
Isomeric Smiles
C[C@]1(CCC[C@@]2(C1CCC34C2CC[C@@H](C3)[C@@H](C4)CO)C)C=O
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)CO)C)C=O
Herb Alias Names
hydroxymethyl(dimethyl)[?]carbaldehyde17-Hydroxy-16.beta.-ent-kauran-19-al
Molecular Weight
304.240
Molecular Formula
C20H32O2
Molecular Formula
C20H32O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.799
Quantitative Estimate Of Drug Likeness（Qed）
0.776