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
- 39020
- Core Entity Id
- 69882
- Source Entity Count
- 1
- Preferred Name
- 17-chloro-13,16beta-dihydroxy-ent-kauran-19-al
- Name En
- Pubchem Id
- 21589750
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)(C(C4)(CCl)O)O)C)C=O
- Molecular Formula
- C20H31ClO3
- Molecular Weight
- 354.9180
- Inchikey
- DTMIPKXLCMUODX-KOGWCRERSA-N
- Inchi
- InChI=1S/C20H31ClO3/c1-16(13-22)6-3-7-17(2)14(16)4-8-18-10-19(23,9-5-15(17)18)20(24,11-18)12-21/h13-15,23-24H,3-12H2,1-2H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1
- Isomeric Smiles
- C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@](C3)([C@@](C4)(CCl)O)O)C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.6830
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17-Chloro-13,16-beta-dihydroxy-ent-kauran-19-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17-chloro-13,16beta-dihydroxy-ent-kauran-19-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17-chloro-13,16beta-dihydroxy-ent-kauran-19-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
17-Chloro-13,16-beta-dihydroxy-ent-kauran-19-al
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002010
Npass
NPC233481
Tcmid
3548
Pub Chem
21589750
Etcm Ingredient
17-Chloro-13,16-beta-dihydroxy-ent-kauran-19-al
Itcmdb Generated
ITX-INGREDIENT-4F8916F9E51A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H31ClO3/c1-16(13-22)6-3-7-17(2)14(16)4-8-18-10-19(23,9-5-15(17)18)20(24,11-18)12-21/h13-15,23-24H,3-12H2,1-2H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1
Mol Wt
354.918
Mol Log P
3.683000000000003
In Ch Ikey
DTMIPKXLCMUODX-KOGWCRERSA-N
Num Hdonors
2
Drug Likeness
0.587
Num Hacceptors
3
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@](C3)([C@@](C4)(CCl)O)O)C)C=O
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)(C(C4)(CCl)O)O)C)C=O
Molecular Weight
354.200
Molecular Formula
C20H31ClO3
Molecular Formula
C20H31ClO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.587