Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6364
- Core Entity Id
- 10252
- Source Entity Count
- 1
- Preferred Name
- (4r,5s,8r,9r,10s,13s)-ent-17-hydroxy-16-oxobeyeran-19-al
- Name En
- Pubchem Id
- 11392987
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)(C(=O)C4)CO)C)C=O
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- UMVIJKMALQMIIB-MPDWGWIWSA-N
- Inchi
- InChI=1S/C20H30O3/c1-17(12-21)6-3-7-18(2)14(17)4-8-19-10-16(23)20(11-19,13-22)9-5-15(18)19/h12,14-15,22H,3-11,13H2,1-2H3/t14-,15+,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(=O)C4)CO)C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.5298
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4R,5S,8R,9R,10S,13S)-ent-17-Hydroxy-16-oxobeyeran-19-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4R,5S,8R,9R,10S,13S)-ent-17-Hydroxy-16-oxobeyeran-19-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4r,5s,8r,9r,10s,13s)-ent-17-hydroxy-16-oxobeyeran-19-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4r,5s,8r,9r,10s,13s)-ent-17-hydroxy-16-oxobeyeran-19-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
木榄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU LAN(3)
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木榄MU LAN(3)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010870
Npass
NPC126503
Tcmid
10558
Pub Chem
11392987
Tcmbank
TCMBANKIN038266
Etcm Ingredient
(4R,5S,8R,9R,10S,13S)-ent-17-Hydroxy-16-oxobeyeran-19-al
Itcmdb Generated
ITX-INGREDIENT-847E59E94B0D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-17(12-21)6-3-7-18(2)14(17)4-8-19-10-16(23)20(11-19,13-22)9-5-15(18)19/h12,14-15,22H,3-11,13H2,1-2H3/t14-,15+,17+,18-,19+,20+/m1/s1
Mol Wt
318.457
Mol Log P
3.529800000000002
In Ch Ikey
UMVIJKMALQMIIB-MPDWGWIWSA-N
Tcm Name
木榄
Tcm Name2
MU LAN(3)
Mol2 Path
/TCM_database/2007_3d_all/10559.mol2
Reference
4770
Num Hdonors
1
Drug Likeness
0.792
Num Hacceptors
3
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CC[C@@]34[C@H]2CC[C@@](C3)(C(=O)C4)CO)C)C=O
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)(C(=O)C4)CO)C)C=O
Molecular Weight
318.220
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.301
Quantitative Estimate Of Drug Likeness（Qed）
0.792