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
- 37826
- Core Entity Id
- 59438
- Source Entity Count
- 1
- Preferred Name
- 12,17-dihydroxylabda-13(e)-ene
- Name En
- Pubchem Id
- 59093030
- Smiles Canonical
- CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)C(=O)O)N(C)C
- Molecular Formula
- C24H27N3O9
- Molecular Weight
- 501.4920
- Inchikey
- IZJOUMUNGQLLLM-FEWOCKKCSA-N
- Inchi
- InChI=1S/C24H27N3O9/c1-26(2)12-7-10(23(34)35)17(28)14-9(12)5-8-6-11-16(27(3)4)19(30)15(22(25)33)21(32)24(11,36)20(31)13(8)18(14)29/h7-8,11,16,28-29,32,36H,5-6H2,1-4H3,(H2,25,33)(H,34,35)/t8?,11?,16-,24-/m0/s1
- Isomeric Smiles
- CN(C)[C@H]1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)C(=O)O)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- -0.2718
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12,17-Dihydroxylabda-13(E)-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12,17-dihydroxylabda-13(e)-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12,17-dihydroxylabda-13(e)-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12,17-dihydroxylabda-13(e)-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL10084503
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10084503
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL10084503
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000545
Tcmid
5943
Pub Chem
59093030
Tcmbank
TCMBANKIN048727
Etcm Ingredient
12,17-Dihydroxylabda-13(E)-ene
Itcmdb Generated
ITX-INGREDIENT-59049C53D8C0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H27N3O9/c1-26(2)12-7-10(23(34)35)17(28)14-9(12)5-8-6-11-16(27(3)4)19(30)15(22(25)33)21(32)24(11,36)20(31)13(8)18(14)29/h7-8,11,16,28-29,32,36H,5-6H2,1-4H3,(H2,25,33)(H,34,35)/t8?,11?,16-,24-/m0/s1
Mol Wt
501.4920000000002
Smiles
CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)C(=O)O)N(C)C
Mol Log P
-0.2717999999999972
In Ch Ikey
IZJOUMUNGQLLLM-FEWOCKKCSA-N
Mol2 Path
/TCM_database/2007_3d_all/05944.mol2
Reference
5363
Num Hdonors
6
Drug Likeness
0.296
Num Hacceptors
10
Isomeric Smiles
CN(C)[C@H]1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)C(=O)O)N(C)C
Canonical Smiles
CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)C(=O)O)N(C)C
Herb Alias Names
SCHEMBL10084503
Molecular Weight
308.270
Molecular Formula
C20H36O2
Molecular Formula
C24H27N3O9
Molecular Formula
C24H27N3O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.748