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
- 7977
- Core Entity Id
- 12041
- Source Entity Count
- 1
- Preferred Name
- (6r,9r,10s)-10-bromo-9-hydroxy-chamigra-2,7(14)-diene
- Name En
- Pubchem Id
- 12016530
- Smiles Canonical
- CC1=CCC2(CC1)C(=C)CC(C(C2(C)C)Br)O
- Molecular Formula
- C15H23BrO
- Molecular Weight
- 299.2520
- Inchikey
- APALGGYWOOAWLG-NFAWXSAZSA-N
- Inchi
- InChI=1S/C15H23BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,12-13,17H,2,6-9H2,1,3-4H3/t12-,13-,15+/m1/s1
- Isomeric Smiles
- CC1=CC[C@]2(CC1)C(=C)C[C@H]([C@H](C2(C)C)Br)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2135
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R,9R,10S)-10-Bromo-9-hydroxy-chamigra-2,7(14)-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6r,9r,10s)-10-bromo-9-hydroxy-chamigra-2,7(14)-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6r,9r,10s)-10-bromo-9-hydroxy-chamigra-2,7(14)-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r,9r,10s)-10-bromo-9-hydroxy-chamigra-2,7(14)-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012785
Tcmid
2624
Pub Chem
12016530
Tcmbank
TCMBANKIN043262
Etcm Ingredient
(6R,9R,10S)-10-Bromo-9-hydroxy-chamigra-2,7(14)-diene
Itcmdb Generated
ITX-INGREDIENT-E8B00429B147
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H23BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,12-13,17H,2,6-9H2,1,3-4H3/t12-,13-,15+/m1/s1
Mol Wt
299.252
Smiles
CC1=CCC2(CC1)C(=C)CC(C(C2(C)C)Br)O
Mol Log P
4.213500000000004
In Ch Ikey
APALGGYWOOAWLG-NFAWXSAZSA-N
Mol2 Path
/TCM_database/2007_3d_all/02624.mol2
Reference
5191
Num Hdonors
1
Drug Likeness
0.524
Num Hacceptors
1
Isomeric Smiles
CC1=CC[C@]2(CC1)C(=C)C[C@H]([C@H](C2(C)C)Br)O
Canonical Smiles
CC1=CCC2(CC1)C(=C)CC(C(C2(C)C)Br)O
Molecular Weight
298.090
Molecular Weight
299.25 g/mol
Molecular Formula
C15H23BrO
Molecular Formula
C15H23BrO
Molecular Formula
C15H23BrO
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.394
Quantitative Estimate Of Drug Likeness（Qed）
0.524