Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38380
- Core Entity Id
- 64252
- Source Entity Count
- 1
- Preferred Name
- 13-hydroxy-16-ent-kauren-19-al
- Name En
- Pubchem Id
- 101353006
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)(C(=C)C4)O)C)C=O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- FCBPGJGLXFXABE-UEDNIHKISA-N
- Inchi
- InChI=1S/C20H30O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h13,15-16,22H,1,4-12H2,2-3H3/t15-,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(=C)C4)O)C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 4.2693
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-Hydroxy-16-ent-kauren-19-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-Hydroxy-16-ent-kauren-19-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-hydroxy-16-ent-kauren-19-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-hydroxy-16-ent-kauren-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
HBIN001241
Tcmid
10280
Pub Chem
101353006
Tcmbank
TCMBANKIN044433
Etcm Ingredient
13-Hydroxy-16-ent-kauren-19-al
Itcmdb Generated
ITX-INGREDIENT-C3B3E5D29630
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h13,15-16,22H,1,4-12H2,2-3H3/t15-,16+,17+,18-,19-,20-/m1/s1
Mol Wt
302.458
Mol Log P
4.269300000000004
In Ch Ikey
FCBPGJGLXFXABE-UEDNIHKISA-N
Tcm Name
木榄
Tcm Name2
MU LAN(3)
Mol2 Path
/TCM_database/2007_3d_all/10281.mol2
Reference
4770
Num Hdonors
1
Drug Likeness
0.58
Num Hacceptors
2
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@@](C3)(C(=C)C4)O)C)C=O
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)(C(=C)C4)O)C)C=O
Molecular Weight
302.220
Molecular Weight
302.5 g/mol
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.580